Structure for Barbituric acid, 5,5-dipropyl-
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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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2217085)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2217085
The Resolver thinks Mol
NIST 08101209283D 1 1.00000 -725.93577
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:"2012-08-10"
cas.number:"2217-08-5"
method:"B3LYP/6-31G*"
dipole.moment:"1.4262 debye"
electronic.energy:"-725.935770323 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n30.8250 0.4402\n58.3735 0.0231\n91.1044 0.2287\n101.2457 0.2427\n116.3968 0.2315\n121.8514 0.2298\n125.7683 2.3778\n139.2690 2.9119\n159.6331 0.3712\n226.5087 0.3567\n248.7430 0.3712\n256.2673 0.0047\n280.2095 8.2179\n284.8440 2.3720\n296.8652 0.2681\n324.0657 2.6231\n383.9126 26.3861\n391.0031 7.8544\n448.6249 0.1886\n499.8243 11.4808\n528.2919 34.0391\n628.8567 0.3962\n646.8400 8.7421\n678.9057 2.3157\n692.4066 95.5475\n734.3033 20.0134\n744.0184 14.5351\n750.6626 43.4136\n754.6974 37.9220\n764.4813 20.5154\n781.4024 6.1202\n874.0406 0.3825\n876.3062 3.2598\n915.0645 2.0045\n925.0024 2.8379\n991.9510 8.5695\n1000.8192 3.9611\n1028.2137 5.1804\n1040.5625 1.4182\n1055.5890 0.8474\n1079.4236 0.4196\n1126.1089 3.0896\n1149.1011 0.1099\n1172.7124 19.9864\n1190.3272 31.3122\n1223.1255 33.5425\n1284.0580 52.6809\n1307.8408 31.6799\n1321.1501 41.6101\n1343.8393 15.9133\n1347.6086 160.5580\n1365.2622 11.8841\n1377.2669 36.0592\n1399.9680 10.1576\n1410.7123 2.6113\n1425.9208 32.4226\n1432.7495 209.4244\n1441.3098 0.5166\n1444.1492 0.7254\n1448.1548 86.2116\n1511.3350 2.3558\n1517.9954 1.8016\n1522.0870 2.0670\n1527.8198 1.1879\n1530.2358 6.2776\n1531.2323 6.5486\n1538.6531 5.6352\n1545.7601 2.6006\n1792.9239 337.4350\n1824.2707 379.8874\n1852.2067 440.0372\n3039.0316 2.2870\n3040.1544 10.7824\n3043.4258 30.2115\n3045.6275 32.1319\n3054.0459 56.6926\n3061.6791 12.0732\n3088.2475 12.9454\n3098.5239 17.1460\n3102.8333 15.0438\n3104.0730 3.1852\n3116.0322 37.6380\n3119.6270 31.4836\n3132.7110 30.4654\n3136.2137 36.0963\n3592.3350 73.3304\n3596.7542 61.8113"
rotational.constants:"0.73984 GHz\n0.43589 GHz\n0.38701 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2217085): 139 ms
reading 31 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
31 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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Select a region with data to zoom. Select a region with no data or click the mouse on the plot to revert to the orginal display.
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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: | 2012-08-10 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -725.935770323 hartree |
| Dipole moment: | 1.4262 debye |
| Rotational constants: | 0.73984 GHz 0.43589 GHz 0.38701 GHz |