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Jmol getValue allowjavascript null
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=C52897151)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C52897151
The Resolver thinks Mol
Hexane, 2,3,4,5-tetramethyl-
NIST 07231309103D 1 1.00000 -394.32318
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Hexane, 2,3,4,5-tetramethyl-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-23"
cas.number:"52897-15-1"
synonyms:"Hexane, 2,3,4,5-tetramethyl-\n2,3,4,5-Tetramethylhexane"
method:"B3LYP/6-31G*"
dipole.moment:"0.1964 debye"
electronic.energy:"-394.323184026 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n52.9228 0.0113\n90.0925 0.0035\n94.5044 0.0120\n189.0452 0.1211\n206.2538 0.0602\n226.9395 0.0149\n236.7251 0.0170\n257.2099 0.0508\n260.5852 0.0656\n282.4838 0.0448\n286.6063 0.1628\n293.7070 0.0036\n296.6155 0.0132\n305.2408 0.0357\n328.2724 0.0450\n369.4247 0.0260\n401.8288 0.0456\n474.3837 0.4943\n486.2470 0.7420\n575.9726 1.7160\n621.0192 1.6875\n727.2701 0.4454\n781.0444 0.7689\n866.0281 0.8817\n920.0282 0.7938\n933.8332 1.1731\n938.4131 0.4656\n950.6912 0.1610\n970.0858 0.1535\n973.9228 0.1294\n988.5055 0.7573\n1011.5997 2.4201\n1031.5271 0.9106\n1059.2441 2.5110\n1078.9994 3.9781\n1101.3780 0.7081\n1154.3739 18.1295\n1173.4142 4.6304\n1191.1251 0.4600\n1198.2657 0.3389\n1219.2816 0.6208\n1225.8387 0.4830\n1324.1380 0.1126\n1331.6705 0.2913\n1357.7842 2.3610\n1362.7290 3.3541\n1388.5338 3.0182\n1393.3471 4.4730\n1406.4937 0.5419\n1420.8919 1.2102\n1429.2864 3.1204\n1431.2178 4.6256\n1437.7588 6.9044\n1445.8288 9.4958\n1450.8407 2.1162\n1454.5074 7.6922\n1517.5168 0.0176\n1518.2372 1.0168\n1521.1557 0.2911\n1527.6034 0.7553\n1529.8531 1.3471\n1532.4693 5.8498\n1534.5096 8.3719\n1536.7640 7.9567\n1540.1539 6.4882\n1541.6176 6.7203\n1545.3551 4.3850\n1548.3954 3.3880\n2996.0043 19.8418\n3004.0595 36.6665\n3028.9083 8.1017\n3035.9821 27.6100\n3040.1785 37.3834\n3044.6855 26.1803\n3045.7235 30.9771\n3048.8056 8.5268\n3053.3011 29.2200\n3064.0393 11.3009\n3098.1671 17.1703\n3101.3034 0.8902\n3103.1004 24.6575\n3104.5949 5.5184\n3106.1617 32.1840\n3106.9676 57.2306\n3108.5072 151.2649\n3111.8653 41.6181\n3112.7558 19.2691\n3115.8477 57.1746\n3122.7027 41.3217\n3137.9386 30.0584"
rotational.constants:"1.59232 GHz\n0.85214 GHz\n0.80498 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C52897151): 92 ms
reading 32 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
32 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 9 ms
Hexane, 2,3,4,5-tetramethyl-
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Jmol script terminated
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