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 | -90.110117 |
Energy at 298.15K | -90.110397 |
HF Energy | -89.809687 |
Nuclear repulsion energy | 16.986337 |
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 | 770 | 746 | 0.00 | |||
2 | Σu | 1014 | 983 | 0.00 | |||
3 | Πu | 120 | 116 | 0.00 | |||
3 | Πu | 120 | 116 | 0.00 |
B |
---|
0.44931 |
Point Group is D∞h