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 | -214.336940 |
Energy at 298.15K | -214.336780 |
HF Energy | -213.769902 |
Nuclear repulsion energy | 43.089253 |
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 | 724 | 697 | 0.00 | |||
2 | Σu | 1575 | 1515 | 392.72 | |||
3 | Πu | 337 | 325 | 170.14 | |||
3 | Πu | 337 | 325 | 170.14 |
B |
---|
0.23242 |
Point Group is D∞h
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