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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -338.254639 |
Energy at 298.15K | |
HF Energy | -338.254639 |
Nuclear repulsion energy | 133.979661 |
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 | 3162 | 3036 | 45.76 | 65.09 | 0.20 | 0.34 |
2 | A1 | 1160 | 1114 | 118.08 | 3.04 | 0.01 | 0.01 |
3 | A1 | 706 | 678 | 15.97 | 1.76 | 0.47 | 0.64 |
4 | E | 1411 | 1355 | 76.73 | 3.43 | 0.75 | 0.86 |
4 | E | 1411 | 1355 | 76.72 | 3.43 | 0.75 | 0.86 |
5 | E | 1187 | 1140 | 290.99 | 2.60 | 0.75 | 0.86 |
5 | E | 1187 | 1140 | 290.99 | 2.60 | 0.75 | 0.86 |
6 | E | 511 | 491 | 2.90 | 1.29 | 0.75 | 0.86 |
6 | E | 511 | 491 | 2.90 | 1.29 | 0.75 | 0.86 |