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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -436.953167 |
Energy at 298.15K | -436.949283 |
HF Energy | -436.506457 |
Nuclear repulsion energy | 45.172916 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3302 | 3111 | 27.75 | |||
2 | A1 | 1657 | 1562 | 9.19 | |||
3 | A1 | 1180 | 1112 | 38.56 | |||
4 | B1 | 1158 | 1091 | 46.91 | |||
5 | B2 | 3391 | 3195 | 5.63 | |||
6 | B2 | 1098 | 1035 | 3.83 |