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 | -115.632263 |
Energy at 298.15K | |
HF Energy | -115.632263 |
Nuclear repulsion energy | 40.059919 |
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' | 3732 | 3732 | 20.13 | 78.35 | 0.24 | 0.38 |
2 | A' | 3046 | 3046 | 25.50 | 71.76 | 0.50 | 0.67 |
3 | A' | 2918 | 2918 | 64.87 | 167.61 | 0.04 | 0.08 |
4 | A' | 1457 | 1457 | 4.00 | 11.55 | 0.72 | 0.84 |
5 | A' | 1426 | 1426 | 3.59 | 3.62 | 0.43 | 0.60 |
6 | A' | 1335 | 1335 | 21.94 | 1.92 | 0.72 | 0.84 |
7 | A' | 1055 | 1055 | 1.61 | 6.39 | 0.38 | 0.56 |
8 | A' | 1013 | 1013 | 113.04 | 0.57 | 0.59 | 0.74 |
9 | A" | 2965 | 2965 | 62.66 | 74.91 | 0.75 | 0.86 |
10 | A" | 1440 | 1440 | 1.99 | 13.24 | 0.75 | 0.86 |
11 | A" | 1128 | 1128 | 0.11 | 4.77 | 0.75 | 0.86 |
12 | A" | 292 | 292 | 108.38 | 2.16 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.21756 | 0.81852 | 0.78973 |
Point Group is Cs