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 | -115.687269 |
Energy at 298.15K | |
HF Energy | -115.687269 |
Nuclear repulsion energy | 40.357858 |
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' | 3886 | 3702 | 30.54 | 69.06 | 0.29 | 0.45 |
2 | A' | 3139 | 2990 | 30.91 | 79.53 | 0.55 | 0.71 |
3 | A' | 2991 | 2849 | 61.75 | 149.87 | 0.05 | 0.10 |
4 | A' | 1498 | 1427 | 4.40 | 15.68 | 0.72 | 0.83 |
5 | A' | 1481 | 1411 | 8.00 | 6.79 | 0.65 | 0.79 |
6 | A' | 1390 | 1324 | 28.89 | 1.66 | 0.75 | 0.85 |
7 | A' | 1126 | 1073 | 43.44 | 6.16 | 0.48 | 0.65 |
8 | A' | 1083 | 1032 | 75.27 | 0.71 | 0.61 | 0.76 |
9 | A" | 3048 | 2904 | 77.57 | 80.46 | 0.75 | 0.86 |
10 | A" | 1481 | 1411 | 2.35 | 16.92 | 0.75 | 0.86 |
11 | A" | 1172 | 1117 | 0.74 | 4.55 | 0.75 | 0.86 |
12 | A" | 335 | 319 | 116.05 | 3.18 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.23098 | 0.83507 | 0.80538 |
Point Group is Cs