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 | no | CS H all up | 1A' |
1 | 2 | yes | CS OH down | 1A' |
1 | 3 | no | CS CH up | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.856133 |
Energy at 298.15K | -169.860111 |
HF Energy | -169.856133 |
Nuclear repulsion energy | 70.624726 |
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' | 3772 | 3614 | 50.19 | |||
2 | A' | 3503 | 3356 | 1.21 | |||
3 | A' | 3036 | 2909 | 74.62 | |||
4 | A' | 1786 | 1711 | 186.04 | |||
5 | A' | 1455 | 1394 | 16.52 | |||
6 | A' | 1350 | 1293 | 166.76 | |||
7 | A' | 1213 | 1162 | 61.62 | |||
8 | A' | 1073 | 1028 | 205.35 | |||
9 | A' | 619 | 593 | 1.25 | |||
10 | A" | 1044 | 1000 | 7.02 | |||
11 | A" | 833 | 798 | 62.98 | |||
12 | A" | 389 | 372 | 70.32 |