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 | -115.062703 |
Energy at 298.15K | |
HF Energy | -115.062703 |
Nuclear repulsion energy | 40.664438 |
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' | 4178 | 3811 | 55.52 | 63.85 | 0.20 | 0.33 |
2 | A' | 3266 | 2979 | 41.39 | 63.46 | 0.51 | 0.68 |
3 | A' | 3152 | 2875 | 69.87 | 170.45 | 0.03 | 0.05 |
4 | A' | 1604 | 1463 | 4.99 | 4.60 | 0.74 | 0.85 |
5 | A' | 1579 | 1440 | 6.34 | 0.78 | 0.30 | 0.47 |
6 | A' | 1474 | 1344 | 39.74 | 0.64 | 0.61 | 0.76 |
7 | A' | 1162 | 1059 | 88.19 | 9.23 | 0.29 | 0.45 |
8 | A' | 1145 | 1044 | 52.06 | 0.42 | 0.36 | 0.53 |
9 | A" | 3206 | 2924 | 73.79 | 59.09 | 0.75 | 0.86 |
10 | A" | 1594 | 1454 | 2.96 | 4.72 | 0.75 | 0.86 |
11 | A" | 1263 | 1152 | 2.17 | 1.00 | 0.75 | 0.86 |
12 | A" | 316 | 288 | 119.88 | 0.70 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.34325 | 0.84164 | 0.81346 |
Point Group is Cs