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 | 1Σ |
hartrees | |
---|---|
Energy at 0K | -2654.050464 |
Energy at 298.15K | |
HF Energy | -2654.050464 |
Nuclear repulsion energy | 123.585246 |
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 | 2301 | 2211 | 12.28 | |||
2 | Σ | 587 | 564 | 0.54 | |||
3 | Π | 476 | 458 | 0.63 | |||
3 | Π | 476 | 458 | 0.63 |
B |
---|
0.13390 |
Point Group is C∞v
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