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 | -115.579648 |
Energy at 298.15K | |
HF Energy | -115.095257 |
Nuclear repulsion energy | 40.466738 |
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' | 3912 | 3912 | 30.51 | |||
2 | A' | 3152 | 3152 | 25.96 | |||
3 | A' | 3036 | 3036 | 51.55 | |||
4 | A' | 1538 | 1538 | 3.84 | |||
5 | A' | 1509 | 1509 | 4.36 | |||
6 | A' | 1404 | 1404 | 26.45 | |||
7 | A' | 1110 | 1110 | 8.38 | |||
8 | A' | 1083 | 1083 | 106.12 | |||
9 | A" | 3090 | 3090 | 53.30 | |||
10 | A" | 1524 | 1524 | 2.12 | |||
11 | A" | 1199 | 1199 | 0.94 | |||
12 | A" | 302 | 302 | 112.15 |
A | B | C |
---|---|---|
4.31684 | 0.83338 | 0.80431 |
Point Group is Cs