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Jmol getValue logLevel null
Jmol getValue allowjavascript null
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(C) 2015 Jmol Development
Jmol Version: 14.29.53 2019-08-18 15:32
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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
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C7766612)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C7766612
The Resolver thinks Mol
2-Propenoic acid, 2-methyl-, 4-methylpentyl ester
NIST 07011310033D 1 1.00000 -542.35970
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
2-Propenoic acid, 2-methyl-, 4-methylpentyl ester
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-01"
cas.number:"7766-61-2"
synonyms:"2-Propenoic acid, 2-methyl-, 4-methylpentyl ester\nIsohexyl methacrylate"
method:"B3LYP/6-31G*"
dipole.moment:"1.6366 debye"
electronic.energy:"-542.359699158 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n28.1434 0.3290\n37.0490 0.2551\n43.0072 0.4730\n64.3382 1.2616\n101.3726 1.1015\n121.5809 0.1396\n146.1440 0.3850\n167.6256 0.4528\n208.5183 1.5384\n229.9169 0.0712\n247.6662 0.3932\n266.7137 0.2088\n312.1120 1.7214\n351.8319 17.4048\n369.1952 1.6821\n388.6917 0.6820\n422.7785 1.1766\n433.1521 1.8288\n480.6043 3.4203\n545.9029 1.0394\n615.6016 2.6491\n652.5138 10.1829\n760.2227 2.9699\n811.8457 0.7439\n828.7022 9.7398\n835.6311 1.4344\n885.3149 3.5735\n938.6955 5.0102\n943.3845 9.4479\n961.5389 1.8514\n971.8715 32.3148\n976.8714 0.1428\n1010.1007 11.9174\n1035.5784 1.1013\n1047.0849 22.4628\n1054.6370 0.4761\n1063.8201 16.0418\n1086.5139 0.6205\n1160.9943 3.1858\n1193.9659 311.5368\n1204.9131 29.0546\n1212.1411 68.2100\n1263.2047 20.8888\n1293.3995 4.0337\n1336.1036 0.3922\n1349.6402 8.8567\n1353.9203 101.1115\n1366.1905 68.2641\n1389.9770 5.1164\n1413.4967 0.7391\n1430.1853 5.7905\n1437.0770 4.1727\n1445.1817 3.5528\n1449.7091 4.3421\n1462.9610 10.9288\n1502.9054 6.4039\n1511.2956 0.9257\n1514.5650 5.6898\n1519.2162 21.2410\n1520.7567 1.2171\n1526.4975 1.4248\n1534.6919 3.1706\n1535.6867 2.2194\n1541.6029 11.7437\n1717.1589 18.2168\n1790.8885 183.6700\n3005.0134 9.3435\n3012.1808 29.2499\n3036.2151 31.9065\n3041.6810 8.8460\n3042.8480 25.8521\n3051.4061 35.4776\n3057.7169 15.5019\n3082.8146 34.7001\n3098.9449 8.1526\n3104.5745 39.6956\n3106.1587 29.0559\n3109.4594 58.8906\n3113.5990 13.1136\n3119.1757 40.2785\n3140.0376 15.9766\n3140.5521 27.2888\n3176.3394 10.6331\n3269.4866 5.7920"
rotational.constants:"2.32597 GHz\n0.30768 GHz\n0.29317 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C7766612): 63 ms
reading 30 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
30 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
2-Propenoic acid, 2-methyl-, 4-methylpentyl ester
Script completed
Jmol script terminated
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