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 | -115.737934 |
Energy at 298.15K | |
HF Energy | -115.737934 |
Nuclear repulsion energy | 40.479006 |
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' | 3935 | 3759 | 32.72 | 65.97 | 0.23 | 0.38 |
2 | A' | 3138 | 2998 | 26.50 | 66.65 | 0.53 | 0.69 |
3 | A' | 3012 | 2877 | 58.65 | 157.67 | 0.04 | 0.07 |
4 | A' | 1516 | 1448 | 4.65 | 10.09 | 0.73 | 0.85 |
5 | A' | 1491 | 1424 | 3.84 | 2.69 | 0.51 | 0.67 |
6 | A' | 1382 | 1320 | 26.80 | 1.78 | 0.74 | 0.85 |
7 | A' | 1109 | 1060 | 18.43 | 6.83 | 0.38 | 0.55 |
8 | A' | 1075 | 1026 | 105.85 | 0.27 | 0.60 | 0.75 |
9 | A" | 3067 | 2929 | 58.50 | 66.04 | 0.75 | 0.86 |
10 | A" | 1504 | 1436 | 2.75 | 11.36 | 0.75 | 0.86 |
11 | A" | 1185 | 1132 | 0.50 | 3.61 | 0.75 | 0.86 |
12 | A" | 299 | 286 | 116.19 | 1.65 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.30590 | 0.83536 | 0.80653 |
Point Group is Cs