Structure for (R,R)-(.+-.)-4,5-dimethyloctane

Structure
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The Resolver thinks Mol

NIST 07071511183D 1 1.00000 -394.33248

date:"2015-07-07"

cas.number:"52896-85-2"

method:"B3LYP/6-31G*"

dipole.moment:"0.0036 debye"

electronic.energy:"-394.332479769 hartree"

ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n52.3588 0.0069\n55.8790 0.0001\n63.1195 0.0021\n69.4705 0.0000\n98.1754 0.0085\n173.3894 0.0153\n191.6065 0.0080\n234.4850 0.0465\n242.5700 0.0063\n249.9230 0.0168\n262.1620 0.0293\n302.5501 0.0075\n307.4100 0.1372\n360.7995 0.0032\n378.1416 0.2137\n391.0381 0.0180\n424.8917 0.2519\n517.1937 0.0153\n525.2123 0.0776\n745.2371 3.0237\n746.0519 2.8612\n826.5748 0.4125\n857.8765 0.1567\n871.9114 0.0095\n879.2235 1.2030\n902.7291 0.1176\n939.7491 4.5730\n963.0615 1.7222\n981.0614 4.8347\n1018.5016 0.0801\n1021.3644 0.3057\n1045.8587 0.5361\n1057.9099 0.9161\n1082.7634 0.5964\n1100.5471 4.2681\n1106.5276 0.2421\n1178.3241 0.5713\n1187.7112 11.0015\n1189.7082 0.6951\n1206.8293 0.0599\n1260.3307 7.0107\n1285.3315 1.7404\n1297.3425 0.1425\n1322.2524 2.7879\n1342.4775 0.6265\n1347.2685 0.0060\n1351.9470 0.0316\n1370.0495 1.1250\n1379.5146 0.7635\n1397.8244 1.9026\n1414.5744 4.8682\n1418.7973 0.0002\n1437.6590 3.9615\n1440.4670 0.0729\n1441.7672 0.9695\n1443.6591 7.0724\n1511.3862 2.8052\n1516.2781 0.2881\n1520.9595 3.4361\n1524.0485 0.8447\n1528.0782 3.4706\n1528.9214 4.3994\n1529.8117 5.3670\n1530.2315 1.0396\n1536.3465 2.4045\n1540.2393 0.0749\n1541.1675 10.0778\n1552.1274 4.3130\n2984.6043 1.1842\n2994.8979 14.1062\n3015.0704 1.4195\n3016.3838 25.3178\n3031.0620 21.2756\n3032.0130 64.3851\n3040.2340 42.1191\n3040.6852 41.7737\n3043.1727 31.5395\n3044.9597 19.3915\n3049.0870 2.9885\n3056.1370 0.8169\n3070.5300 29.3741\n3077.1500 53.7004\n3105.1528 66.4217\n3105.6136 50.4332\n3108.6415 20.3819\n3109.5809 2.4984\n3110.5454 49.5664\n3110.8343 117.0506\n3123.4655 60.7436\n3130.9907 20.4952"

rotational.constants:"1.51472 GHz\n0.62970 GHz\n0.46940 GHz"

software:"Gaussian 09, Revision D.01"

contributor:"Avi Newman"

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reading 32 atoms

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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)

The following components were used in generating the plot:

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Note: Numeric values for the IR frequencies are avialable in the SD file.

Additional information about this structure

Owner:

Computation date:

2015-07-07

Contributor(s):

Avi Newman

Computational method:

B3LYP/6-31G*

Computational software:

Gaussian 09, Revision D.01

Electronic energy:

-394.332479769 hartree

Dipole moment:

0.0036 debye

Rotational constants:

1.51472 GHz
0.62970 GHz
0.46940 GHz

Structure for (R*,R*)-(.+-.)-4,5-dimethyloctane

IR frequencies derived from structure calulation

Additional information about this structure

Structure for (R,R)-(.+-.)-4,5-dimethyloctane