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Jmol JavaScript applet MoleculeDisplay__118171426995714__ initializing
Jmol getValue debug null
Jmol getValue logLevel null
Jmol getValue allowjavascript null
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setting document base to "https://webbook.nist.gov/cgi/inchi?Str3View=C6294173&Type=JSmol"
(C) 2015 Jmol Development
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Jmol getValue emulate null
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Jmol getValue APPLETREADYCallback Jmol._readyCallback
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Jmol getValue AUDIOCallback null
Jmol getValue CLICKCallback null
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Jmol getValue ECHOCallback null
Jmol getValue ERRORCallback null
Jmol getValue EVALCallback null
Jmol getValue HOVERCallback null
Jmol getValue IMAGECallback null
Jmol getValue LOADSTRUCTCallback null
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=C6294173)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C6294173
The Resolver thinks Mol
Hexane, 1-bromo-6-chloro-
NIST 11121313213D 1 1.00000 -3267.78547
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Hexane, 1-bromo-6-chloro-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-12"
cas.number:"6294-17-3"
synonyms:"Hexane, 1-bromo-6-chloro-\n1-Bromo-6-chlorohexane\n1-Chloro-6-bromohexane\n6-Bromohexyl chloride"
method:"B3LYP/6-31G*"
dipole.moment:"0.0998 debye"
electronic.energy:"-3267.78546650 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n34.2178 2.8282\n57.5980 2.2805\n81.3532 1.4818\n101.1707 0.1334\n137.0991 0.0848\n146.9955 0.0006\n162.5307 0.6351\n205.2271 0.1922\n288.9791 8.7165\n398.5817 5.2152\n452.7094 0.4364\n646.9344 20.1231\n737.4027 63.4745\n744.4335 5.3367\n753.6338 0.0022\n786.2593 1.6659\n864.1433 0.0127\n975.8886 0.9197\n1009.1206 1.2027\n1018.5389 0.0533\n1062.0335 1.8212\n1062.6342 4.7167\n1079.6690 0.3825\n1100.0543 0.1964\n1128.6861 1.1368\n1231.1322 22.4031\n1248.8128 0.0029\n1273.1003 4.1099\n1302.7481 1.3229\n1324.9367 54.1378\n1331.7029 0.0481\n1347.9262 0.4123\n1351.4368 0.0000\n1371.4623 1.9368\n1407.1324 17.3570\n1423.2900 0.3354\n1513.3141 0.2322\n1516.4712 0.7918\n1518.8975 0.6489\n1520.0494 0.2176\n1531.1022 0.0628\n1542.5373 4.8964\n3022.1471 0.0783\n3028.5652 33.7730\n3047.4302 0.0100\n3054.8791 0.4315\n3056.4054 41.3481\n3066.3963 18.8230\n3095.3317 0.1101\n3099.3257 24.7555\n3099.9865 62.4010\n3113.1347 16.6657\n3157.4324 18.5321\n3177.1835 10.6327"
rotational.constants:"10.41057 GHz\n0.18054 GHz\n0.17864 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C6294173): 105 ms
reading 20 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
20 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 13 ms
Hexane, 1-bromo-6-chloro-
Script completed
Jmol script terminated
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