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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -115.715723 |
Energy at 298.15K | |
HF Energy | -115.715723 |
Nuclear repulsion energy | 40.508156 |
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' | 3889 | 3889 | 35.28 | 74.96 | 0.18 | 0.31 |
2 | A' | 3140 | 3140 | 24.16 | 64.13 | 0.50 | 0.67 |
3 | A' | 3020 | 3020 | 63.04 | 176.33 | 0.02 | 0.05 |
4 | A' | 1510 | 1510 | 5.48 | 5.20 | 0.74 | 0.85 |
5 | A' | 1477 | 1477 | 3.06 | 1.13 | 0.22 | 0.35 |
6 | A' | 1369 | 1369 | 25.00 | 1.24 | 0.35 | 0.51 |
7 | A' | 1100 | 1100 | 30.77 | 6.90 | 0.25 | 0.40 |
8 | A' | 1061 | 1061 | 94.56 | 0.03 | 0.75 | 0.85 |
9 | A" | 3073 | 3073 | 52.87 | 65.93 | 0.75 | 0.86 |
10 | A" | 1499 | 1499 | 3.22 | 5.12 | 0.75 | 0.86 |
11 | A" | 1175 | 1175 | 0.48 | 0.90 | 0.75 | 0.86 |
12 | A" | 294 | 294 | 106.84 | 0.75 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.31855 | 0.83630 | 0.80738 |
Point Group is Cs