Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -2651.503256 |
Energy at 298.15K | |
HF Energy | -2651.040197 |
Nuclear repulsion energy | 163.086663 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3148 | 3020 | 21.27 | |||
2 | A' | 3120 | 2993 | 12.06 | |||
3 | A' | 3063 | 2939 | 20.33 | |||
4 | A' | 1498 | 1437 | 1.49 | |||
5 | A' | 1489 | 1428 | 0.64 | |||
6 | A' | 1416 | 1359 | 2.02 | |||
7 | A' | 1292 | 1240 | 55.58 | |||
8 | A' | 1096 | 1052 | 0.05 | |||
9 | A' | 993 | 952 | 9.83 | |||
10 | A' | 587 | 563 | 12.92 | |||
11 | A' | 292 | 280 | 1.47 | |||
12 | A" | 3190 | 3061 | 15.25 | |||
13 | A" | 3163 | 3034 | 5.34 | |||
14 | A" | 1485 | 1425 | 6.87 | |||
15 | A" | 1270 | 1219 | 0.43 | |||
16 | A" | 1043 | 1001 | 0.24 | |||
17 | A" | 774 | 742 | 2.92 | |||
18 | A" | 271 | 260 | 0.02 |
A | B | C |
---|---|---|
0.99240 | 0.12499 | 0.11595 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.577 | -2.038 | 0.000 |
C2 | 0.602 | -1.073 | 0.000 |
Br3 | 0.000 | 0.797 | 0.000 |
H4 | 1.231 | -1.186 | 0.897 |
H5 | 1.231 | -1.186 | -0.897 |
H6 | -0.201 | -3.079 | 0.000 |
H7 | -1.206 | -1.893 | 0.895 |
H8 | -1.206 | -1.893 | -0.895 |
C1 | C2 | Br3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5245 | 2.8939 | 2.1914 | 2.1914 | 1.1064 | 1.1034 | 1.1034 | C2 | 1.5245 | 1.9650 | 1.1011 | 1.1011 | 2.1604 | 2.1782 | 2.1782 | Br3 | 2.8939 | 1.9650 | 2.5007 | 2.5007 | 3.8811 | 3.0813 | 3.0813 | H4 | 2.1914 | 1.1011 | 2.5007 | 1.7937 | 2.5371 | 2.5379 | 3.1067 | H5 | 2.1914 | 1.1011 | 2.5007 | 1.7937 | 2.5371 | 3.1067 | 2.5379 | H6 | 1.1064 | 2.1604 | 3.8811 | 2.5371 | 2.5371 | 1.7937 | 1.7937 | H7 | 1.1034 | 2.1782 | 3.0813 | 2.5379 | 3.1067 | 1.7937 | 1.7901 | H8 | 1.1034 | 2.1782 | 3.0813 | 3.1067 | 2.5379 | 1.7937 | 1.7901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br3 | 111.431 | C1 | C2 | H4 | 112.152 | |
C1 | C2 | H5 | 112.152 | C2 | C1 | H6 | 109.375 | |
C2 | C1 | H7 | 110.957 | C2 | C1 | H8 | 110.957 | |
Br3 | C2 | H4 | 105.822 | Br3 | C2 | H5 | 105.822 | |
H4 | C2 | H5 | 109.077 | H6 | C1 | H7 | 108.526 | |
H6 | C1 | H8 | 108.526 | H7 | C1 | H8 | 108.432 |