Cyanopyridin IR unskaliert PBE/DZP

zurück: NiPorph • cnpy IR-Spektren

L = CyanoPy

• Cyanopyridin IR unskaliert PBE/DZP
• Cyanopyridin IR skaliert PBE/DZP + Experiment
• Cyanopyridin IR experimentell
• Dicyanopyridin • NiPorph Komplex - IR unskaliert PBE/DZP
• Dicyanopyridin • NiPorph Komplex - IR skaliert PBE/DZP + Experiment
• Dicyanopyridin • NiPorph Komplex - IR experimentell

gerechnetes Spektrum (PBE/DZP) des Cyanopyridin, unskaliert:

Datei:PBE-DZP Cyanopyridin IR.pseudo.log

rechte Maustaste/Modell ... zur Auswahl der anzuzeigenden Schwingung

<jmol>

 <jmolApplet>
   <script>

1. Jmol state version 11.8.7 2009-08-11 23:55;

function _setWindowState() {

1. height 397;
2. width 477;

 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 3.0;
 set vibrationperiod 0.5;
 set vibrationscale 0.5;
 set wireframerotation false;
 set zoomlarge true;
 set zshade false;

1. user-defined variables;
2. --no global user variables defined--;

1. 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 ({0:443});
 Spacefill 0.0;
 select BONDS ({0:443});
 wireframe 0.04;

 measures delete;
 select *; set measures nanometers;
 font measures 15.0 SansSerif Plain;
 select measures ({null});
 select ({0:443});
 Vectors 0.1;

 boundBox off;

 frank off;
 font frank 16.0 SansSerif Bold;
 frame 1.1; moveto -1.0 { 999 -38 39 93.56} 100.0 0.1 0.13 {0.0 0.0 -0.4679321} 4.564531 {0.0 0.0 0.0} 0.01721652 6.1161685 0.0;
 frame 1.2; moveto -1.0 { 999 -38 39 93.56} 100.0 0.1 0.13 {0.0 0.0 -0.4679321} 4.564531 {0.0 0.0 0.0} 0.01721652 6.1161685 0.0;
 set fontScaling false;

}

function _setFrameState() {

1. frame state;
2. modelCount 37;
3. first 1.1;
4. last 1.37;

 frame RANGE 1.1 1.37;
 animation DIRECTION +1;
 animation FPS 10;
 animation MODE ONCE 0.0 0.0;
 frame 1.33;
 animation OFF;

}

function _setPerspectiveState() {

 set perspectiveModel 11;
 set scaleAngstromsPerInch 0.0;
 set perspectiveDepth true;
 set visualRange 5.0;
 set cameraDepth 3.0;
 boundbox corners {-2.175661 0.0 -3.1824632} {2.175661 0.0 2.2465987} # volume = 0.0;
 center {0.0 0.0 -0.4679321};
 moveto 0.0 { 999 -38 39 93.56} 86.96 0.1 0.13 {0.0 0.0 -0.4679321} 4.564531 {0.0 0.0 0.0} 0.014974087 5.3190217 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 ({0:443});
 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_Cyanopyridin_IR.pseudo.log</uploadedFileContents>
 </jmolApplet>

</jmol> CN-Streckschwingung bei 2267 cm-1

$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        b2            141.18         6.60515       YES     YES
    8        b1            160.55         5.54515       YES     YES
    9        a2            359.73         0.00000       NO      YES
   10        b2            377.49         0.94464       YES     YES
   11        a1            445.26         0.95073       YES     YES
   12        b1            548.08         0.03307       YES     YES
   13        b2            574.11        18.64867       YES     YES
   14        b1            665.19         0.22903       YES     YES
   15        b2            736.12         0.48694       YES     YES
   16        a1            762.61        13.75492       YES     YES
   17        b2            816.03        26.79557       YES     YES
   18        a2            862.11         0.00000       NO      YES
   19        b2            955.72         0.17494       YES     YES
   20        a2            970.18         0.00000       NO      YES
   21        a1            979.30         3.02486       YES     YES
   22        a1           1057.02         2.48588       YES     YES
   23        b1           1073.47         0.09989       YES     YES
   24        a1           1191.65         0.12802       YES     YES
   25        a1           1213.47         4.63922       YES     YES
   26        b1           1285.84         0.02203       YES     YES
   27        b1           1309.55         0.77315       YES     YES
   28        b1           1396.63        18.86354       YES     YES
   29        a1           1467.31         3.06558       YES     YES
   30        b1           1549.21        18.34363       YES     YES
   31        a1           1588.84        23.85518       YES     YES
   32        a1           2267.12         4.14518       YES     YES
   33        b1           3089.84        21.34612       YES     YES
   34        a1           3092.57         4.88828       YES     YES
   35        a1           3141.29         0.10820       YES     YES
   36        b1           3142.23         2.50899       YES     YES

Cyanopyridin_PBEDZP_IR_schwingungen-jmolpage

Cyanopyridin_PBEDZP_IR_schwingungen.txt