Dinitropyridin • NiPorph Komplex - IR unskaliert PBE/DZP
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zurück: NiPorph • Nitropy IR-Spektren
L = NitroPy
- Nitropyridin IR unskaliert PBE/DZP
- Nitropyridin IR skaliert PBE/DZP + Experiment
- Nitropyridin IR experimentell
- (*obsolet*) - verschiedene Versuche zum Vergleich gerechnetes zu gemessenem Spektrum des Nitropyridin
- Dinitropyridin • NiPorph Komplex - IR unskaliert PBE/DZP
- Dinitropyridin • NiPorph Komplex - IR skaliert PBE/DZP + Experiment
- Dinitropyridin • NiPorph Komplex - IR experimentell
gerechnetes Spektrum (PBE/DZP) des [NiPorph · 2 Nitropyridin], unskaliert:
Datei:PBE-DZP Niporph Nitropyridin 2zu1 coplanar-t.IR.pseudo.log
Datei:Niporph Nitropyridin 2zu1 coplanar-t IR unskaliert mit banden.zip
rechte Maustaste/Modell ... zur Auswahl der anzuzeigenden Schwingung
<jmol>
<jmolApplet> <script>
- Jmol state version 11.8.7 2009-08-11 23:55;
function _setWindowState() {
- height 368;
- width 394;
stateVersion = 1108007; backgroundColor = "[x000000]"; axis1Color = "[xff0000]"; axis2Color = "[x008000]"; axis3Color = "[x0000ff]"; ambientPercent = 45; diffusePercent = 84; specular = true; specularPercent = 22; specularPower = 40; specularExponent = 6; statusReporting = true;
}
function _setFileState() {
set allowEmbeddedScripts false; set autoBond true; set appendNew true; set appletProxy ""; set applySymmetryToBonds false; set bondRadiusMilliAngstroms 150; set bondTolerance 0.45; set defaultLattice {0.0 0.0 0.0}; set defaultLoadScript ""; set defaultVDW Jmol; set forceAutoBond false; set loadFormat "http://www.rcsb.org/pdb/files/%FILE.pdb"; set minBondDistance 0.4; set pdbSequential false; set pdbGetHeader false; set percentVdwAtom 20; set smartAromatic true;
}
function _setVariableState() {
set defaultanglelabel "%VALUE %UNITS"; set defaultcolorscheme "Jmol"; set defaultdistancelabel "%VALUE %UNITS"; set defaultdrawarrowscale 0.5; set defaultlattice "{0 0 0}"; set defaultloadscript ""; set defaulttorsionlabel "%VALUE %UNITS"; set defaulttranslucent 0.5; set defaultvdw "Jmol"; set allowembeddedscripts true; set allowkeystrokes false; set allowrotateselected false; set appletproxy ""; set applysymmetrytobonds false; set atompicking true; set atomtypes ""; set autobond true; set autofps false; set autoloadorientation false; set axes window; set axesmode 0; set axesscale 2.0; set bondmodeor false; set bondpicking false; set bondradiusmilliangstroms 150; set bondtolerance 0.45; set cartoonrockets false; set chaincasesensitive false; set dataseparator "~~~"; set delaymaximumms 0; set dipolescale 1.0; set disablepopupmenu false; set displaycellparameters true; set dotdensity 3; set dotsselectedonly false; set dotsurface true; set dragselected false; set drawhover false; set drawpicking false; set dynamicmeasurements false; set ellipsoidarcs false; set ellipsoidaxes false; set ellipsoidaxisdiameter 0.02; set ellipsoidball true; set ellipsoiddotcount 200; set ellipsoiddots false; set ellipsoidfill false; set fontcaching true; set forceautobond false; set greyscalerendering false; set hbondsangleminimum 90.0; set hbondsbackbone false; set hbondsdistancemaximum 3.25; set hbondssolid false; set helixstep 1; set helppath "http://chemapps.stolaf.edu/jmol/docs/index.htm"; set hermitelevel 0; set hidenameinpopup false; set hidenavigationpoint false; set highresolution false; set historylevel 0; set hoverdelay 0.5; set imagestate true; set isosurfacepropertysmoothing true; set justifymeasurements false; set loadatomdatatolerance 0.01; set loadformat "http://www.rcsb.org/pdb/files/%FILE.pdb"; set measureallmodels false; set measurementlabels true; set messagestylechime false; set minbonddistance 0.4; set navigatesurface false; set navigationperiodic false; set navigationspeed 5.0; set pdbgetheader false; set pdbsequential false; set percentvdwatom 20; set pickingspinrate 10; set picklabel ""; set pointgroupdistancetolerance 0.2; set pointgrouplineartolerance 8.0; set propertyatomnumbercolumncount 0; set propertyatomnumberfield 0; set propertycolorscheme "roygb"; set propertydatacolumncount 0; set propertydatafield 0; set quaternionframe "p"; set rangeselected false; set ribbonaspectratio 16; set ribbonborder false; set rocketbarrels false; set selectallmodels true; set selecthetero true; set selecthydrogen true; set sheetsmoothing 1.0; set showhiddenselectionhalos false; set showhydrogens true; set showkeystrokes true; set showmeasurements true; set showmultiplebonds true; set shownavigationpointalways false; set smartaromatic true; set solventprobe false; set solventproberadius 1.2; set ssbondsbackbone false; set stereodegrees -5; set strandcountformeshribbon 7; set strandcountforstrands 5; set testflag1 false; set testflag2 false; set testflag3 false; set testflag4 false; set tracealpha true; set useminimizationthread true; set usenumberlocalization true; set vectorscale 5.0; set vibrationperiod 0.5; set vibrationscale 0.5; set wireframerotation false; set zoomlarge true; set zshade false;
- user-defined variables;
- --no global user variables defined--;
- label defaults;
select none; color label none; background label none; set labelOffset 4 4; set labelAlignment left; set labelPointer off; font label 13.0 SansSerif Plain;
}
function _setModelState() {
select ({0:31929}); Spacefill 0.0; select BONDS ({0:35959}); wireframe 0.16;
measures delete; select *; set measures nanometers; font measures 15.0 SansSerif Plain; select measures ({null}); select ({0:31929}); Vectors 0.0040;
boundBox off;
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}
function _setFrameState() {
- frame state;
- modelCount 310;
- first 1.1;
- last 1.310;
frame RANGE 1.1 1.310; animation DIRECTION +1; animation FPS 10; animation MODE ONCE 0.0 0.0; frame 1.281; animation OFF;
}
function _setPerspectiveState() {
set perspectiveModel 11; set scaleAngstromsPerInch 0.0; set perspectiveDepth true; set visualRange 5.0; set cameraDepth 3.0; boundbox corners {-6.4248195 -6.424252 -6.9993925} {6.4248195 6.424252 7.040143} # volume = 2317.9082; center {0.0 0.0 0.020375013}; moveto 0.0 { -277 673 685 148.94} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} 4.531163E-4 0.10011922 0.0;; slab 100;depth 0; set spinX 0; set spinY 30; set spinZ 0; set spinFps 30; set navX 0; set navY 0; set navZ 0; set navFps 10; vibration ON;
}
function _setSelectionState() {
select ({0:31929}); set hideNotSelected false;
}
function _setState() {
initialize; set refreshing false; _setWindowState; _setFileState; _setVariableState; _setModelState; _setFrameState; _setPerspectiveState; _setSelectionState; set refreshing true; set antialiasDisplay false; set antialiasTranslucent true; set antialiasImages true;
}
_setState;
</script> <uploadedFileContents>PBE-DZP_Niporph_Nitropyridin_2zu1_coplanar-t.IR.pseudo.log</uploadedFileContents> </jmolApplet>
</jmol> Nitropy asymm Streckschwingung des NO2 bei 1579 Wellenzahlen
$vibrational spectrum # mode symmetry wave number IR intensity selection rules # cm**(-1) km/mol IR RAMAN 1 0.00 0.00000 - - 2 0.00 0.00000 - - 3 0.00 0.00000 - - 4 0.00 0.00000 - - 5 0.00 0.00000 - - 6 0.00 0.00000 - - 7 a 9.02 0.00421 YES YES 8 b 11.23 0.00137 YES YES 9 b 12.38 0.19681 YES YES 10 a 16.08 0.02680 YES YES 11 b 18.24 0.00295 YES YES 12 a 19.98 0.00205 YES YES 13 b 22.15 0.00333 YES YES 14 a 22.83 0.00001 YES YES 15 b 23.29 0.00512 YES YES 16 a 24.13 0.00021 YES YES 17 b 25.34 0.00067 YES YES 18 b 26.76 0.06526 YES YES 19 b 31.23 0.17976 YES YES 20 a 35.25 0.00037 YES YES 21 a 37.06 0.00115 YES YES 22 b 37.58 0.01887 YES YES 23 a 47.60 0.00525 YES YES 24 b 51.67 0.01605 YES YES 25 a 58.32 0.00027 YES YES 26 a 60.25 0.00753 YES YES 27 a 72.46 0.02347 YES YES 28 a 74.28 0.00299 YES YES 29 a 75.83 0.00252 YES YES 30 b 76.34 0.00139 YES YES 31 a 80.58 0.00002 YES YES 32 b 89.36 3.34195 YES YES 33 a 92.69 0.00038 YES YES 34 b 102.31 0.03904 YES YES 35 b 103.38 0.07366 YES YES 36 b 106.81 0.53056 YES YES 37 a 106.99 0.00025 YES YES 38 b 108.34 0.19534 YES YES 39 b 113.41 0.03678 YES YES 40 b 117.65 4.15475 YES YES 41 a 125.33 0.00319 YES YES 42 a 127.44 0.39998 YES YES 43 b 130.51 0.10334 YES YES 44 a 130.55 0.00031 YES YES 45 b 131.01 0.06235 YES YES 46 a 131.02 0.00006 YES YES 47 a 139.85 0.06468 YES YES 48 a 148.42 0.93461 YES YES 49 b 162.66 0.17894 YES YES 50 b 165.51 0.24259 YES YES 51 a 169.97 0.00022 YES YES 52 b 173.92 0.02271 YES YES 53 a 180.20 0.00010 YES YES 54 b 182.14 0.13523 YES YES 55 b 188.58 0.16874 YES YES 56 b 212.87 4.58724 YES YES 57 a 213.47 0.00358 YES YES 58 b 222.22 1.33599 YES YES 59 b 233.74 0.40820 YES YES 60 b 236.55 2.77117 YES YES 61 b 242.39 0.29912 YES YES 62 a 242.86 0.00153 YES YES 63 a 246.99 21.62740 YES YES 64 b 254.06 0.06326 YES YES 65 a 256.30 1.18967 YES YES 66 b 259.68 0.02715 YES YES 67 a 261.09 0.43224 YES YES 68 a 262.16 0.00079 YES YES 69 b 263.46 0.00038 YES YES 70 b 263.49 0.00314 YES YES 71 a 263.78 1.02473 YES YES 72 a 264.74 0.05370 YES YES 73 a 267.19 0.00562 YES YES 74 b 267.44 0.01152 YES YES 75 b 267.53 0.00528 YES YES 76 a 272.71 1.04415 YES YES 77 b 276.65 0.39476 YES YES 78 b 283.07 0.08224 YES YES 79 b 286.24 0.01383 YES YES 80 a 287.87 0.01012 YES YES 81 b 289.97 0.09706 YES YES 82 a 301.70 2.08847 YES YES 83 b 303.32 0.26276 YES YES 84 b 303.56 0.11736 YES YES 85 a 303.82 0.03566 YES YES 86 a 311.36 0.17546 YES YES 87 a 337.15 0.00000 YES YES 88 b 337.45 3.03227 YES YES 89 b 338.61 3.84442 YES YES 90 b 369.14 2.56834 YES YES 91 a 370.49 0.00337 YES YES 92 b 371.15 2.38956 YES YES 93 a 382.67 0.00014 YES YES 94 a 387.79 0.16045 YES YES 95 a 388.98 0.41622 YES YES 96 a 390.15 1.30988 YES YES 97 b 392.07 0.69850 YES YES 98 a 392.40 0.00031 YES YES 99 b 392.56 0.57338 YES YES 100 a 392.81 0.02464 YES YES 101 a 393.81 0.01853 YES YES 102 a 399.77 0.01566 YES YES 103 a 407.07 0.00072 YES YES 104 b 415.82 4.26121 YES YES 105 b 416.26 4.70408 YES YES 106 a 429.60 0.86420 YES YES 107 b 430.05 0.01167 YES YES 108 b 430.20 0.03362 YES YES 109 a 430.88 0.00455 YES YES 110 a 433.68 0.23368 YES YES 111 b 444.81 5.13959 YES YES 112 b 446.27 4.32921 YES YES 113 b 465.92 0.01588 YES YES 114 b 469.28 1.20762 YES YES 115 a 479.81 0.00015 YES YES 116 a 487.64 0.07419 YES YES 117 b 499.17 0.90909 YES YES 118 a 499.48 0.07600 YES YES 119 b 499.57 0.93856 YES YES 120 b 516.33 0.14621 YES YES 121 b 517.17 0.66472 YES YES 122 a 524.51 3.32556 YES YES 123 b 525.11 0.15068 YES YES 124 b 527.52 0.23837 YES YES 125 a 528.44 0.07649 YES YES 126 a 569.96 0.00453 YES YES 127 b 570.39 0.06829 YES YES 128 b 571.62 0.42651 YES YES 129 a 571.76 0.00238 YES YES 130 a 634.61 0.00121 YES YES 131 b 640.72 1.07753 YES YES 132 b 641.06 0.86613 YES YES 133 a 645.70 0.00407 YES YES 134 b 645.83 0.00595 YES YES 135 a 648.02 0.04254 YES YES 136 b 648.97 0.25600 YES YES 137 a 649.13 0.00000 YES YES 138 b 649.21 0.02466 YES YES 139 b 649.84 0.25689 YES YES 140 a 660.22 0.00098 YES YES 141 b 667.87 0.59228 YES YES 142 b 668.51 0.04994 YES YES 143 a 682.05 0.06424 YES YES 144 a 684.75 23.31640 YES YES 145 a 685.89 2.25873 YES YES 146 b 689.10 7.90681 YES YES 147 b 689.64 16.32140 YES YES 148 a 693.59 0.06051 YES YES 149 b 695.97 3.71226 YES YES 150 b 701.63 7.62123 YES YES 151 a 705.72 13.64767 YES YES 152 a 713.48 4.29877 YES YES 153 b 715.48 0.01923 YES YES 154 b 716.79 1.01336 YES YES 155 a 722.21 0.01131 YES YES 156 a 725.99 0.00060 YES YES 157 b 740.05 1.87868 YES YES 158 b 741.41 15.38599 YES YES 159 b 752.28 141.57929 YES YES 160 b 753.57 136.46292 YES YES 161 a 760.62 24.71369 YES YES 162 b 766.47 7.33117 YES YES 163 b 767.78 0.19319 YES YES 164 a 771.61 0.63974 YES YES 165 a 778.95 0.01872 YES YES 166 a 790.26 0.29620 YES YES 167 b 795.85 0.17385 YES YES 168 b 798.46 0.42371 YES YES 169 a 802.30 14.45436 YES YES 170 a 812.67 0.45097 YES YES 171 b 823.43 1.44443 YES YES 172 b 824.31 0.73172 YES YES 173 a 836.86 0.13068 YES YES 174 a 848.52 95.28003 YES YES 175 a 849.15 7.59225 YES YES 176 b 853.42 2.43143 YES YES 177 b 855.34 8.57633 YES YES 178 a 857.07 0.07555 YES YES 179 a 858.31 0.25989 YES YES 180 b 894.41 0.30803 YES YES 181 a 895.36 0.00019 YES YES 182 b 898.25 0.02382 YES YES 183 a 899.44 0.00026 YES YES 184 a 912.00 1.98767 YES YES 185 b 929.27 213.70004 YES YES 186 b 929.68 212.70349 YES YES 187 a 953.63 0.01099 YES YES 188 b 965.80 0.63053 YES YES 189 b 966.70 1.88920 YES YES 190 a 973.24 0.19360 YES YES 191 a 973.94 0.32454 YES YES 192 a 991.72 60.28631 YES YES 193 b 994.19 9.64961 YES YES 194 a 994.53 44.15504 YES YES 195 a 995.71 24.06699 YES YES 196 a 996.20 2.60983 YES YES 197 b 997.63 6.68147 YES YES 198 a 998.95 440.16612 YES YES 199 b 1003.58 29.65786 YES YES 200 b 1005.48 25.40696 YES YES 201 a 1007.97 4.43225 YES YES 202 a 1027.56 20.83584 YES YES 203 a 1030.19 17.39513 YES YES 204 a 1036.44 0.28639 YES YES 205 b 1041.73 17.60866 YES YES 206 b 1043.75 10.09635 YES YES 207 a 1048.43 0.00837 YES YES 208 a 1051.76 0.01654 YES YES 209 b 1054.98 219.24097 YES YES 210 b 1056.83 185.26089 YES YES 211 b 1061.56 0.56692 YES YES 212 b 1062.81 2.96962 YES YES 213 a 1071.81 3.14686 YES YES 214 a 1101.42 71.38775 YES YES 215 a 1102.21 6.34241 YES YES 216 a 1145.37 0.65667 YES YES 217 a 1161.68 9.33201 YES YES 218 b 1162.04 4.42736 YES YES 219 b 1165.56 6.23990 YES YES 220 a 1166.02 7.76879 YES YES 221 b 1168.38 29.16157 YES YES 222 b 1169.93 22.92181 YES YES 223 a 1171.51 0.00923 YES YES 224 a 1186.76 3.06342 YES YES 225 a 1190.35 1.93691 YES YES 226 b 1219.68 25.88663 YES YES 227 b 1219.82 24.57157 YES YES 228 a 1219.95 0.86826 YES YES 229 a 1251.31 1.33699 YES YES 230 b 1279.12 0.57723 YES YES 231 b 1280.91 1.72379 YES YES 232 b 1301.26 0.30629 YES YES 233 b 1305.26 1.71076 YES YES 234 a 1312.26 0.11230 YES YES 235 a 1314.72 0.11034 YES YES 236 b 1319.57 13.67285 YES YES 237 b 1320.84 7.52668 YES YES 238 a 1322.38 0.00928 YES YES 239 b 1325.02 3.35584 YES YES 240 a 1325.74 0.15919 YES YES 241 b 1327.11 9.64416 YES YES 242 a 1331.98 645.50994 YES YES 243 a 1333.71 2.28869 YES YES 244 b 1342.13 10.16776 YES YES 245 b 1343.19 10.90017 YES YES 246 a 1343.45 0.39798 YES YES 247 a 1344.09 0.01326 YES YES 248 b 1349.02 67.25587 YES YES 249 b 1351.11 59.39731 YES YES 250 a 1353.33 0.00699 YES YES 251 a 1356.22 0.99358 YES YES 252 b 1392.35 3.14602 YES YES 253 b 1393.36 20.75685 YES YES 254 b 1424.60 28.12216 YES YES 255 b 1428.00 24.91008 YES YES 256 a 1429.86 0.51481 YES YES 257 a 1434.50 0.92120 YES YES 258 b 1453.29 56.26257 YES YES 259 b 1454.16 66.10338 YES YES 260 a 1456.29 6.20468 YES YES 261 a 1457.80 4.70384 YES YES 262 a 1468.62 0.13256 YES YES 263 a 1473.04 0.49600 YES YES 264 b 1500.53 60.90326 YES YES 265 a 1500.80 365.80924 YES YES 266 b 1502.02 70.84351 YES YES 267 a 1502.27 682.46114 YES YES 268 a 1512.56 0.22932 YES YES 269 b 1517.09 696.72341 YES YES 270 b 1517.49 630.80436 YES YES 271 a 1518.50 17.55629 YES YES 272 a 1520.24 0.18471 YES YES 273 a 1523.91 93.20565 YES YES 274 b 1528.49 33.86448 YES YES 275 b 1529.89 15.09165 YES YES 276 b 1541.26 59.59274 YES YES 277 b 1541.84 54.86659 YES YES 278 a 1560.81 0.00055 YES YES 279 a 1568.23 0.22025 YES YES 280 b 1579.31 32.55262 YES YES 281 b 1579.85 154.17121 YES YES 282 a 1588.77 2.41558 YES YES 283 a 1589.54 0.20599 YES YES 284 b 1619.45 1.02943 YES YES 285 a 1619.57 15.04724 YES YES 286 b 1620.09 1.00603 YES YES 287 a 1620.22 5.80031 YES YES 288 b 1621.75 22.05278 YES YES 289 b 1622.17 75.90755 YES YES 290 a 1636.91 0.50723 YES YES 291 b 1636.92 35.70114 YES YES 292 b 1637.41 31.13187 YES YES 293 a 1637.49 0.13190 YES YES 294 b 3139.54 1.12345 YES YES 295 a 3140.88 16.56893 YES YES 296 b 3152.94 1.10426 YES YES 297 a 3153.58 26.19790 YES YES 298 a 3166.80 3.84064 YES YES 299 b 3167.52 3.45497 YES YES 300 a 3167.53 0.20569 YES YES 301 b 3167.56 5.11327 YES YES 302 a 3172.84 0.03828 YES YES 303 b 3172.88 3.61690 YES YES 304 a 3174.50 0.01135 YES YES 305 b 3174.52 3.25487 YES YES 306 b 3191.03 9.14819 YES YES 307 a 3191.03 0.00078 YES YES 308 b 3192.63 9.07271 YES YES 309 a 3192.67 0.00114 YES YES