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 | -995.917178 |
Energy at 298.15K | -995.919472 |
Nuclear repulsion energy | 191.278572 |
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 | 3316 | 3013 | 0.81 | |||
2 | A1 | 1814 | 1648 | 68.57 | |||
3 | A1 | 1525 | 1385 | 0.01 | |||
4 | A1 | 649 | 590 | 15.96 | |||
5 | A1 | 323 | 293 | 0.01 | |||
6 | A2 | 773 | 703 | 0.00 | |||
7 | B1 | 1054 | 958 | 47.12 | |||
8 | B1 | 520 | 473 | 6.26 | |||
9 | B2 | 3409 | 3098 | 0.00 | |||
10 | B2 | 1206 | 1096 | 89.39 | |||
11 | B2 | 869 | 790 | 80.70 | |||
12 | B2 | 408 | 370 | 0.38 |