Structure for Uracil, 2TMS derivative
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=C10457144)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C10457144
The Resolver thinks Mol
NIST 07101509103D 1 1.00000 -1232.23113
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:"2015-07-10"
cas.number:"10457-14-4"
method:"B3LYP/6-31G*"
dipole.moment:"0.2887 debye"
electronic.energy:"-1232.23113044 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n30.5203 0.4283\n34.0267 0.3254\n54.8211 1.2845\n59.7130 0.2621\n65.8337 1.5006\n97.6447 0.9840\n125.7789 0.0135\n126.5412 0.0030\n139.0452 0.0360\n142.0322 0.0150\n146.1967 0.0921\n151.3678 0.0436\n156.4184 0.4882\n177.0997 0.6475\n179.7245 1.0143\n183.8896 0.6567\n203.9660 0.7013\n207.9887 0.9627\n209.8055 1.2645\n222.0499 3.1117\n233.7337 4.3959\n240.3847 4.5884\n286.1088 0.7930\n302.9530 18.2770\n347.0589 42.4162\n415.5866 11.3950\n471.8915 0.0021\n573.1743 7.1154\n603.2044 4.2507\n612.7219 7.3210\n630.4101 2.1635\n697.0784 7.2783\n698.0190 3.5093\n698.4006 9.6571\n698.8691 7.8335\n708.5915 0.2904\n711.1206 0.0541\n716.0545 23.5019\n725.1307 0.9108\n762.0931 81.8537\n785.9099 18.5679\n791.3011 33.4809\n792.3347 9.9973\n793.2754 4.4252\n809.3349 17.2085\n832.0561 42.8245\n875.3713 2.1405\n894.1643 52.9728\n894.7268 143.1453\n895.3975 549.6337\n896.6304 125.3164\n897.2446 184.0689\n927.1708 226.5296\n993.8404 0.5474\n1003.6503 14.4111\n1095.3106 288.9283\n1118.1884 14.9774\n1291.9640 51.4193\n1324.6212 86.3029\n1325.0186 73.9942\n1327.2598 38.1860\n1329.2036 82.7127\n1331.6600 81.3114\n1337.2072 69.0683\n1339.1893 48.2612\n1383.2446 159.4021\n1465.0071 644.0734\n1481.6906 0.1186\n1481.8604 0.0858\n1486.4488 85.0680\n1491.9760 3.9589\n1492.0528 0.8530\n1492.6249 6.0638\n1492.9760 0.8396\n1495.0063 49.5571\n1500.1760 1.0489\n1501.3226 1.1838\n1502.3245 40.8810\n1513.1688 36.2520\n1514.4092 24.7451\n1611.5795 338.3056\n1634.7382 455.2685\n3045.3581 2.2100\n3045.7214 2.6990\n3046.0134 5.1399\n3046.2347 4.2694\n3048.3334 14.4430\n3048.3989 5.4035\n3112.5130 5.6383\n3112.7131 6.6398\n3113.1742 11.0133\n3113.3705 8.0826\n3118.2835 30.5456\n3118.4564 27.0650\n3125.4874 13.2542\n3126.0639 13.9810\n3146.0565 3.0766\n3147.1659 1.7659\n3147.2473 13.7736\n3148.1980 10.9214\n3181.4680 26.3307\n3248.7251 2.5073"
rotational.constants:"0.80136 GHz\n0.20897 GHz\n0.18598 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C10457144): 964 ms
reading 36 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
36 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 10 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.
Notice: A plot could not be displayed here becuse plotting data currently requires a JavaScript and HTML 5 canvas enabled browser.
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Frequency (cm-1)
Intensity (km/mol)
The interactive plot requires a browser with JavaScript and HTML 5 canvas support.
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.
Moving the mouse pointer over or near a line will display the coordinates of the peak. The number of digits shown do not reflect the uncertainty of the value.
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Additonal code used was developed at NIST: plot-data.js.
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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: | 2015-07-10 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1232.23113044 hartree |
| Dipole moment: | 0.2887 debye |
| Rotational constants: | 0.80136 GHz 0.20897 GHz 0.18598 GHz |