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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -79.188484 |
Energy at 298.15K | -79.189676 |
HF Energy | -78.641915 |
Nuclear repulsion energy | 68.970474 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 801 | 782 | 0.02 | |||
2 | A | 573 | 559 | 23.03 | |||
3 | A | 384 | 375 | 2.95 | |||
4 | A | 188 | 183 | 0.34 | |||
5 | B | 701 | 684 | 23.92 | |||
6 | B | 470 | 459 | 12.33 |
A | B | C |
---|---|---|
0.62132 | 0.15856 | 0.13946 |
Point Group is C2
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