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 | -2650.536757 |
Energy at 298.15K | -2650.542324 |
HF Energy | -2649.944327 |
Nuclear repulsion energy | 144.902353 |
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' | 3268 | 3145 | 1.99 | |||
2 | A' | 3240 | 3118 | 3.83 | |||
3 | A' | 3172 | 3053 | 0.19 | |||
4 | A' | 1671 | 1609 | 39.21 | |||
5 | A' | 1419 | 1366 | 10.06 | |||
6 | A' | 1298 | 1249 | 23.50 | |||
7 | A' | 1031 | 993 | 6.40 | |||
8 | A' | 629 | 606 | 19.41 | |||
9 | A' | 348 | 335 | 0.03 | |||
10 | A" | 986 | 949 | 31.16 | |||
11 | A" | 942 | 907 | 25.27 | |||
12 | A" | 604 | 581 | 15.43 |
A | B | C |
---|---|---|
1.83258 | 0.13886 | 0.12908 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.461 | -1.106 | 0.000 |
C2 | -0.444 | -2.076 | 0.000 |
Br3 | 0.000 | 0.724 | 0.000 |
H4 | 1.527 | -1.269 | 0.000 |
H5 | -0.120 | -3.108 | 0.000 |
H6 | -1.506 | -1.877 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3263 | 1.8866 | 1.0789 | 2.0850 | 2.1128 | C2 | 1.3263 | 2.8345 | 2.1299 | 1.0822 | 1.0808 | Br3 | 1.8866 | 2.8345 | 2.5106 | 3.8340 | 3.0055 | H4 | 1.0789 | 2.1299 | 2.5106 | 2.4692 | 3.0939 | H5 | 2.0850 | 1.0822 | 3.8340 | 2.4692 | 1.8541 | H6 | 2.1128 | 1.0808 | 3.0055 | 3.0939 | 1.8541 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.581 | C1 | C2 | H6 | 122.408 | |
C2 | C1 | Br3 | 122.866 | C2 | C1 | H4 | 124.308 | |
Br3 | C1 | H4 | 112.827 | H5 | C2 | H6 | 118.010 |