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 | -115.652688 |
Energy at 298.15K | |
HF Energy | -115.524243 |
Nuclear repulsion energy | 40.323888 |
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' | 3882 | 3882 | 23.71 | 66.74 | 0.30 | 0.46 |
2 | A' | 3144 | 3144 | 33.79 | 72.12 | 0.53 | 0.69 |
3 | A' | 3012 | 3012 | 61.72 | 139.44 | 0.05 | 0.10 |
4 | A' | 1526 | 1526 | 3.77 | 14.12 | 0.72 | 0.84 |
5 | A' | 1506 | 1506 | 6.31 | 5.62 | 0.67 | 0.80 |
6 | A' | 1394 | 1394 | 24.52 | 2.58 | 0.73 | 0.85 |
7 | A' | 1098 | 1098 | 0.84 | 5.97 | 0.45 | 0.62 |
8 | A' | 1070 | 1070 | 115.56 | 2.19 | 0.42 | 0.60 |
9 | A" | 3062 | 3062 | 77.25 | 71.87 | 0.75 | 0.86 |
10 | A" | 1509 | 1509 | 2.35 | 14.77 | 0.75 | 0.86 |
11 | A" | 1183 | 1183 | 0.67 | 5.00 | 0.75 | 0.86 |
12 | A" | 336 | 336 | 122.56 | 3.07 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.27971 | 0.82816 | 0.79910 |
Point Group is Cs