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 | C*V | 2Σ |
hartrees | |
---|---|
Energy at 0K | -422.343396 |
Energy at 298.15K | -422.342210 |
HF Energy | -422.147635 |
Nuclear repulsion energy | 26.103461 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1195 | 1138 | 30.98 |
B |
---|
0.78264 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.236 |
S2 | 0.000 | 0.000 | 0.386 |
B1 | S2 | |
---|---|---|
B1 | 1.6218 | S2 | 1.6218 |
Electronic state