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 | -2651.764244 |
Energy at 298.15K | |
HF Energy | -2651.089540 |
Nuclear repulsion energy | 163.400328 |
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' | 3130 | 2992 | ||||
2 | A' | 3116 | 2979 | ||||
3 | A' | 3049 | 2915 | ||||
4 | A' | 1508 | 1442 | ||||
5 | A' | 1498 | 1432 | ||||
6 | A' | 1440 | 1376 | ||||
7 | A' | 1316 | 1258 | ||||
8 | A' | 1094 | 1046 | ||||
9 | A' | 988 | 945 | ||||
10 | A' | 579 | 553 | ||||
11 | A' | 289 | 276 | ||||
12 | A" | 3188 | 3047 | ||||
13 | A" | 3144 | 3006 | ||||
14 | A" | 1499 | 1433 | ||||
15 | A" | 1281 | 1225 | ||||
16 | A" | 1051 | 1005 | ||||
17 | A" | 780 | 745 | ||||
18 | A" | 276 | 264 |
A | B | C |
---|---|---|
1.00420 | 0.12516 | 0.11615 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.575 | -2.035 | 0.000 |
C2 | 0.602 | -1.079 | 0.000 |
Br3 | 0.000 | 0.797 | 0.000 |
H4 | 1.219 | -1.188 | 0.889 |
H5 | 1.219 | -1.188 | -0.889 |
H6 | -0.203 | -3.064 | 0.000 |
H7 | -1.196 | -1.891 | 0.885 |
H8 | -1.196 | -1.891 | -0.885 |
C1 | C2 | Br3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5165 | 2.8904 | 2.1740 | 2.1740 | 1.0943 | 1.0909 | 1.0909 | C2 | 1.5165 | 1.9701 | 1.0873 | 1.0873 | 2.1426 | 2.1623 | 2.1623 | Br3 | 2.8904 | 1.9701 | 2.4931 | 2.4931 | 3.8670 | 3.0725 | 3.0725 | H4 | 2.1740 | 1.0873 | 2.4931 | 1.7770 | 2.5166 | 2.5154 | 3.0778 | H5 | 2.1740 | 1.0873 | 2.4931 | 1.7770 | 2.5166 | 3.0778 | 2.5154 | H6 | 1.0943 | 2.1426 | 3.8670 | 2.5166 | 2.5166 | 1.7741 | 1.7741 | H7 | 1.0909 | 2.1623 | 3.0725 | 2.5154 | 3.0778 | 1.7741 | 1.7700 | H8 | 1.0909 | 2.1623 | 3.0725 | 3.0778 | 2.5154 | 1.7741 | 1.7700 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br3 | 111.326 | C1 | C2 | H4 | 112.159 | |
C1 | C2 | H5 | 112.159 | C2 | C1 | H6 | 109.234 | |
C2 | C1 | H7 | 110.995 | C2 | C1 | H8 | 110.995 | |
Br3 | C2 | H4 | 105.597 | Br3 | C2 | H5 | 105.597 | |
H4 | C2 | H5 | 109.601 | H6 | C1 | H7 | 108.555 | |
H6 | C1 | H8 | 108.555 | H7 | C1 | H8 | 108.439 |