Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -115.717255 |
Energy at 298.15K | |
HF Energy | -115.717255 |
Nuclear repulsion energy | 40.435675 |
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' | 3932 | 3761 | 27.96 | 63.53 | 0.30 | 0.46 |
2 | A' | 3131 | 2995 | 34.17 | 72.30 | 0.53 | 0.70 |
3 | A' | 2995 | 2865 | 62.25 | 140.82 | 0.05 | 0.10 |
4 | A' | 1515 | 1449 | 4.18 | 14.07 | 0.72 | 0.84 |
5 | A' | 1498 | 1433 | 5.57 | 6.33 | 0.70 | 0.82 |
6 | A' | 1389 | 1329 | 27.37 | 2.31 | 0.74 | 0.85 |
7 | A' | 1111 | 1063 | 16.42 | 6.88 | 0.45 | 0.62 |
8 | A' | 1083 | 1036 | 106.52 | 0.49 | 0.70 | 0.83 |
9 | A" | 3047 | 2914 | 77.98 | 72.10 | 0.75 | 0.86 |
10 | A" | 1500 | 1435 | 2.99 | 15.20 | 0.75 | 0.86 |
11 | A" | 1183 | 1131 | 0.49 | 4.61 | 0.75 | 0.86 |
12 | A" | 332 | 317 | 128.04 | 2.89 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.28442 | 0.83447 | 0.80544 |
Point Group is Cs