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 | -115.496140 |
Energy at 298.15K | |
HF Energy | -115.089485 |
Nuclear repulsion energy | 40.639135 |
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' | 4029 | 3714 | 43.07 | |||
2 | A' | 3213 | 2962 | 25.29 | |||
3 | A' | 3097 | 2855 | 55.61 | |||
4 | A' | 1570 | 1447 | 5.10 | |||
5 | A' | 1541 | 1420 | 4.16 | |||
6 | A' | 1419 | 1308 | 28.85 | |||
7 | A' | 1134 | 1045 | 41.20 | |||
8 | A' | 1106 | 1019 | 84.07 | |||
9 | A" | 3154 | 2907 | 50.03 | |||
10 | A" | 1560 | 1438 | 3.18 | |||
11 | A" | 1226 | 1130 | 1.12 | |||
12 | A" | 296 | 273 | 114.63 |
A | B | C |
---|---|---|
4.35075 | 0.84072 | 0.81187 |
Point Group is Cs