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 | -115.730240 |
Energy at 298.15K | |
HF Energy | -115.730240 |
Nuclear repulsion energy | 40.370548 |
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' | 3861 | 3726 | 32.37 | 75.00 | 0.18 | 0.31 |
2 | A' | 3118 | 3009 | 23.52 | 63.99 | 0.49 | 0.66 |
3 | A' | 2997 | 2893 | 63.45 | 174.87 | 0.02 | 0.05 |
4 | A' | 1503 | 1450 | 5.70 | 5.22 | 0.74 | 0.85 |
5 | A' | 1471 | 1420 | 2.71 | 1.25 | 0.18 | 0.31 |
6 | A' | 1366 | 1318 | 24.61 | 1.29 | 0.37 | 0.54 |
7 | A' | 1088 | 1050 | 12.23 | 6.47 | 0.24 | 0.39 |
8 | A' | 1053 | 1016 | 110.34 | 0.35 | 0.39 | 0.57 |
9 | A" | 3049 | 2942 | 52.47 | 66.99 | 0.75 | 0.86 |
10 | A" | 1491 | 1439 | 3.29 | 5.16 | 0.75 | 0.86 |
11 | A" | 1170 | 1129 | 0.33 | 0.88 | 0.75 | 0.86 |
12 | A" | 292 | 281 | 105.69 | 0.82 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.29061 | 0.83044 | 0.80172 |
Point Group is Cs