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 | 3ΣG |
hartrees | |
---|---|
Energy at 0K | -50.581983 |
Energy at 298.15K | -50.582004 |
HF Energy | -50.425547 |
Nuclear repulsion energy | 15.146440 |
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 | 2814 | 2700 | 0.00 | |||
2 | Σg | 1260 | 1209 | 0.00 | |||
3 | Σu | 2772 | 2660 | 29.55 | |||
4 | Πg | 551 | 528 | 0.00 | |||
4 | Πg | 551 | 528 | 0.00 | |||
5 | Πu | 622 | 597 | 0.54 | |||
5 | Πu | 622 | 597 | 0.54 |
B |
---|
0.81541 |
Point Group is D∞h
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