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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -77.098412 |
Energy at 298.15K | -77.098308 |
Nuclear repulsion energy | 24.619116 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 3571 | 3361 | 0.00 | |||
2 | Σg | 2053 | 1932 | 0.00 | |||
3 | Σu | 3476 | 3272 | 73.01 | |||
4 | Πg | 466 | 438 | 0.00 | |||
4 | Πg | 466 | 438 | 0.00 | |||
5 | Πu | 753 | 709 | 79.85 | |||
5 | Πu | 753 | 709 | 79.85 |
B |
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1.16620 |
Point Group is D∞h