Structure for 2-(1-Hydroxy-1-methylethyl-2-methyl-1,3-dioxane
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
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The Resolver thinks Mol
NIST 08031215093D 1 1.00000 -540.13793
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2012-08-03"
cas.number:"39239-96-8"
method:"B3LYP/6-31G*"
dipole.moment:"3.0461 debye"
electronic.energy:"-540.137930707 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n79.4587 0.6673\n91.4064 2.2435\n179.5267 0.7557\n199.6601 2.0789\n215.7479 0.1187\n236.9376 1.1774\n251.3884 0.1165\n285.5474 0.8953\n299.5969 2.7009\n316.1836 6.5683\n348.4957 3.8642\n365.4547 2.1050\n388.5737 2.6689\n438.4824 2.6814\n461.5284 125.6273\n487.9625 10.1601\n492.7290 3.3180\n541.0745 25.7940\n556.4139 1.0403\n638.0116 1.7977\n723.3701 1.4391\n818.7893 1.2420\n867.6263 2.5864\n879.6880 14.7744\n898.4423 1.5946\n920.0625 18.0038\n947.6774 2.2079\n976.4021 1.6631\n990.5722 30.5829\n1002.9455 33.9713\n1023.0532 3.6010\n1081.4108 24.1865\n1100.0017 25.1580\n1141.6255 60.0670\n1155.2433 12.6697\n1159.0032 126.7262\n1177.3756 58.6638\n1216.1488 237.0437\n1237.9171 23.8295\n1263.8543 1.3797\n1277.5553 11.9122\n1298.9163 15.7004\n1311.3154 4.2115\n1380.1614 0.7185\n1397.2872 49.3729\n1412.6605 4.1439\n1421.7227 24.3577\n1428.6748 14.9502\n1434.6226 22.9615\n1443.4877 21.0582\n1509.1209 1.7874\n1514.1179 1.1901\n1517.4981 2.1572\n1521.9608 2.0822\n1524.9434 4.8834\n1534.0667 3.3941\n1540.8004 1.1366\n1546.4437 6.4142\n1554.7347 0.2104\n3029.2840 48.2935\n3039.8078 44.9146\n3062.2371 29.3915\n3062.9193 19.0145\n3070.0900 16.0818\n3077.6687 12.3146\n3094.2320 7.2027\n3113.2262 36.0814\n3117.0980 58.1072\n3133.4376 6.6904\n3138.5227 47.9040\n3140.2431 20.0538\n3144.5429 13.3716\n3152.6000 25.1662\n3163.8223 8.8936\n3715.7156 20.5146"
rotational.constants:"1.84195 GHz\n0.88037 GHz\n0.84279 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C39239968): 135 ms
reading 27 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
27 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure are shown in the plot below. These data are not adjusted for any expected biases in the computational method.
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Frequency (cm-1)
Intensity (km/mol)
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Note: Numeric values for the IR frequencies are avialable in the SD file.
Additional information about this structure
| Owner: | Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Computation date: | 2012-08-03 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -540.137930707 hartree |
| Dipole moment: | 3.0461 debye |
| Rotational constants: | 1.84195 GHz 0.88037 GHz 0.84279 GHz |