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 | -115.689700 |
Energy at 298.15K | |
HF Energy | -115.689700 |
Nuclear repulsion energy | 40.085310 |
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' | 3762 | 3708 | 14.49 | 72.89 | 0.30 | 0.46 |
2 | A' | 3054 | 3010 | 41.18 | 78.41 | 0.50 | 0.67 |
3 | A' | 2912 | 2871 | 78.03 | 151.84 | 0.06 | 0.11 |
4 | A' | 1479 | 1458 | 3.42 | 15.92 | 0.71 | 0.83 |
5 | A' | 1459 | 1438 | 6.92 | 6.69 | 0.62 | 0.77 |
6 | A' | 1360 | 1341 | 22.31 | 2.55 | 0.75 | 0.86 |
7 | A' | 1067 | 1052 | 6.10 | 5.05 | 0.45 | 0.62 |
8 | A' | 1016 | 1002 | 111.77 | 2.19 | 0.53 | 0.69 |
9 | A" | 2954 | 2912 | 97.37 | 83.71 | 0.75 | 0.86 |
10 | A" | 1462 | 1441 | 1.73 | 16.27 | 0.75 | 0.86 |
11 | A" | 1144 | 1128 | 0.25 | 5.83 | 0.75 | 0.86 |
12 | A" | 330 | 325 | 118.14 | 3.35 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.22791 | 0.81853 | 0.78973 |
Point Group is Cs