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 | -115.558311 |
Energy at 298.15K | |
HF Energy | -115.098991 |
Nuclear repulsion energy | 40.424071 |
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' | 3887 | 3686 | 40.07 | 63.27 | 0.20 | 0.33 |
2 | A' | 3190 | 3026 | 20.53 | 57.13 | 0.57 | 0.72 |
3 | A' | 3060 | 2902 | 52.19 | 154.10 | 0.03 | 0.05 |
4 | A' | 1536 | 1456 | 4.50 | 6.77 | 0.74 | 0.85 |
5 | A' | 1495 | 1418 | 3.19 | 1.67 | 0.31 | 0.48 |
6 | A' | 1381 | 1309 | 22.44 | 1.30 | 0.71 | 0.83 |
7 | A' | 1099 | 1042 | 4.28 | 6.53 | 0.28 | 0.43 |
8 | A' | 1066 | 1011 | 112.94 | 1.03 | 0.32 | 0.48 |
9 | A" | 3130 | 2969 | 43.94 | 57.43 | 0.75 | 0.86 |
10 | A" | 1523 | 1444 | 2.37 | 6.92 | 0.75 | 0.86 |
11 | A" | 1189 | 1128 | 0.60 | 2.09 | 0.75 | 0.86 |
12 | A" | 301 | 285 | 107.97 | 1.37 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.31450 | 0.83135 | 0.80226 |
Point Group is Cs