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 | -115.744142 |
Energy at 298.15K | |
HF Energy | -115.744142 |
Nuclear repulsion energy | 40.481805 |
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' | 3929 | 3929 | 35.12 | 70.61 | 0.18 | 0.31 |
2 | A' | 3134 | 3134 | 24.80 | 61.78 | 0.50 | 0.67 |
3 | A' | 3011 | 3011 | 61.85 | 171.94 | 0.02 | 0.05 |
4 | A' | 1516 | 1516 | 6.12 | 4.94 | 0.74 | 0.85 |
5 | A' | 1489 | 1489 | 2.91 | 1.04 | 0.23 | 0.38 |
6 | A' | 1379 | 1379 | 26.28 | 1.14 | 0.34 | 0.51 |
7 | A' | 1106 | 1106 | 18.06 | 6.72 | 0.23 | 0.37 |
8 | A' | 1073 | 1073 | 106.71 | 0.30 | 0.36 | 0.53 |
9 | A" | 3066 | 3066 | 52.36 | 63.29 | 0.75 | 0.86 |
10 | A" | 1506 | 1506 | 3.73 | 4.85 | 0.75 | 0.86 |
11 | A" | 1185 | 1185 | 0.45 | 0.81 | 0.75 | 0.86 |
12 | A" | 294 | 294 | 108.39 | 0.66 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.31040 | 0.83507 | 0.80635 |
Point Group is Cs