Cyanopyridin PBEDZP IR schwingungen-jmolpage

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

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

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 diffusePercent = 84;
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 specularPercent = 22;
 specularPower = 40;
 specularExponent = 6;
 statusReporting  = true;

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function _setFileState() {

 set allowEmbeddedScripts false;
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 set pdbGetHeader false;
 set percentVdwAtom 20;
 set smartAromatic true;
 load /*file*/"/home/koehler/repo/data/ni_porph_cn/pf-ri-PBE-DZP-nodisp/cnpy-s-nodisp.g98freq.log";

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function _setVariableState() {

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 set applysymmetrytobonds false;
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 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;
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 set dotsurface true;
 set dragselected false;
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 set dynamicmeasurements false;
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 set ellipsoiddotcount 200;
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 set hbondsangleminimum 90.0;
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 set navigationspeed 5.0;
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 set percentvdwatom 20;
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 set picklabel "";
 set pointgroupdistancetolerance 0.2;
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 set propertyatomnumberfield 0;
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 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;

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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> Nitropy asymm Streckschwingung des NO2 bei 1581 Wellenzahlen