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FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C6824608
The Resolver thinks Mol
3-Cyclohexene-1-carbonitrile, 4-methyl-
NIST 11121313213D 1 1.00000 -366.20787
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
3-Cyclohexene-1-carbonitrile, 4-methyl-
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:"6824-60-8"
synonyms:"3-Cyclohexene-1-carbonitrile, 4-methyl-\n1-Methyl-4-cyanocyclohex-1-ene\n4-Cyano-1-methylcyclohexene\n4-Methyl-3-cyclohexene-1-carbonitrile"
method:"B3LYP/6-31G*"
dipole.moment:"4.3502 debye"
electronic.energy:"-366.207872053 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n77.8702 2.7144\n143.0586 5.6999\n171.6249 0.6250\n183.1081 2.5424\n258.2139 3.2009\n309.0301 0.2128\n330.3300 0.7315\n371.4931 0.3070\n437.0545 2.3151\n497.8410 0.1298\n538.9216 0.6995\n564.3552 0.4056\n647.6611 0.2488\n768.1177 0.7360\n815.9791 7.1055\n827.2976 2.5902\n926.9267 0.9336\n940.7156 3.3166\n972.9712 1.0464\n1018.1168 2.4417\n1041.3230 1.5403\n1055.7156 2.3890\n1072.9402 3.7605\n1103.6902 0.4380\n1128.5963 3.3323\n1179.5077 2.9026\n1186.3634 3.6648\n1253.0925 1.7139\n1290.7686 2.3543\n1328.6516 2.8172\n1335.7325 0.4503\n1358.1646 1.9672\n1375.5394 0.4340\n1408.5112 0.7702\n1418.8063 1.1207\n1444.3401 1.1871\n1505.2489 4.5284\n1508.9068 4.3635\n1511.8038 1.9474\n1521.5420 7.4698\n1527.7547 3.9026\n1753.3308 1.0166\n2361.0371 13.3089\n3008.5238 26.4524\n3026.2980 12.9410\n3027.9890 40.7340\n3037.8462 10.6922\n3046.6784 20.6627\n3064.1609 19.2136\n3071.5980 33.5627\n3072.2935 29.2230\n3106.8000 26.9059\n3123.8791 20.2669\n3158.6640 27.5710"
rotational.constants:"4.43792 GHz\n0.93380 GHz\n0.80125 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C6824608): 72 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: 7 ms
3-Cyclohexene-1-carbonitrile, 4-methyl-
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