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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -115.010053 |
Energy at 298.15K | -115.012571 |
HF Energy | -115.010053 |
Nuclear repulsion energy | 35.328759 |
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 | 3917 | 3730 | 79.99 | |||
2 | A | 3303 | 3145 | 12.62 | |||
3 | A | 3159 | 3008 | 24.22 | |||
4 | A | 1502 | 1431 | 12.83 | |||
5 | A | 1349 | 1285 | 24.94 | |||
6 | A | 1245 | 1186 | 134.28 | |||
7 | A | 1058 | 1007 | 52.55 | |||
8 | A | 643 | 612 | 79.89 | |||
9 | A | 414 | 394 | 96.94 |