Niporph Nitropyridin 2zu1 coplanar-t IR schwingungen-jmolpage

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<jmol>

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

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 ambientPercent = 45;
 diffusePercent = 84;
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 specularPercent = 22;
 specularPower = 40;
 specularExponent = 6;
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 set minBondDistance 0.4;
 set pdbSequential false;
 set pdbGetHeader false;
 set percentVdwAtom 20;
 set smartAromatic true;
 load /*file*/"/home/koehler/repo/data/ni_porph_nitropy/spectra/pbe_DZP/ni_porph_2_nitropyridin/pfNi2nitropy-coplanar-t-nodisp.g98freq.log";

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 set autobond true;
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 set axes window;
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 set bondpicking false;
 set bondradiusmilliangstroms 150;
 set bondtolerance 0.45;
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 set delaymaximumms 0;
 set dipolescale 1.0;
 set disablepopupmenu false;
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 set dotdensity 3;
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 set dragselected false;
 set drawhover false;
 set drawpicking false;
 set dynamicmeasurements false;
 set ellipsoidarcs false;
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 set ellipsoiddotcount 200;
 set ellipsoiddots false;
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 set hbondsangleminimum 90.0;
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 set navigatesurface false;
 set navigationperiodic false;
 set navigationspeed 5.0;
 set pdbgetheader false;
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 set percentvdwatom 20;
 set pickingspinrate 10;
 set picklabel "";
 set pointgroupdistancetolerance 0.2;
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 set selectallmodels true;
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 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;
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 set testflag3 false;
 set testflag4 false;
 set tracealpha true;
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 set vectorscale 5.0;
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 set zoomlarge true;
 set zshade false;
  1. user-defined variables;
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 select none;
 color label none;
 background label none;
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function _setModelState() {

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 measures delete;
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 font measures 15.0 SansSerif Plain;
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 select ({0:31929});
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 set fontScaling false;

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function _setFrameState() {

  1. frame state;
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  3. first 1.1;
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 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;
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 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;

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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 xxxx Wellenzahlen