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 | -82.071689 |
Energy at 298.15K | -82.075964 |
HF Energy | -82.071689 |
Nuclear repulsion energy | 32.277109 |
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 | 3586 | 3467 | 17.94 | 118.64 | 0.13 | 0.22 |
2 | A1 | 2570 | 2485 | 96.66 | 125.15 | 0.11 | 0.20 |
3 | A1 | 1651 | 1596 | 72.97 | 4.72 | 0.72 | 0.84 |
4 | A1 | 1360 | 1315 | 51.37 | 5.67 | 0.02 | 0.05 |
5 | A1 | 1157 | 1118 | 0.04 | 13.95 | 0.50 | 0.67 |
6 | A2 | 869 | 840 | 0.00 | 2.07 | 0.75 | 0.86 |
7 | B1 | 1015 | 982 | 30.60 | 1.70 | 0.75 | 0.86 |
8 | B1 | 619 | 599 | 202.97 | 0.00 | 0.75 | 0.86 |
9 | B2 | 3678 | 3556 | 21.21 | 68.00 | 0.75 | 0.86 |
10 | B2 | 2644 | 2556 | 171.49 | 48.55 | 0.75 | 0.86 |
11 | B2 | 1141 | 1103 | 37.03 | 0.78 | 0.75 | 0.86 |
12 | B2 | 751 | 726 | 0.14 | 0.00 | 0.75 | 0.86 |