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 | -115.684634 |
Energy at 298.15K | |
HF Energy | -115.684634 |
Nuclear repulsion energy | 40.287013 |
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' | 3900 | 3900 | 43.83 | 69.41 | 0.18 | 0.30 |
2 | A' | 3156 | 3156 | 23.46 | 65.81 | 0.52 | 0.68 |
3 | A' | 3036 | 3036 | 56.85 | 184.14 | 0.02 | 0.04 |
4 | A' | 1487 | 1487 | 6.10 | 5.11 | 0.74 | 0.85 |
5 | A' | 1451 | 1451 | 3.23 | 1.21 | 0.24 | 0.39 |
6 | A' | 1365 | 1365 | 28.35 | 0.94 | 0.39 | 0.56 |
7 | A' | 1112 | 1112 | 54.75 | 7.21 | 0.26 | 0.42 |
8 | A' | 1062 | 1062 | 64.24 | 0.21 | 0.24 | 0.39 |
9 | A" | 3096 | 3096 | 49.78 | 64.53 | 0.75 | 0.86 |
10 | A" | 1475 | 1475 | 3.60 | 5.00 | 0.75 | 0.86 |
11 | A" | 1164 | 1164 | 0.48 | 0.95 | 0.75 | 0.86 |
12 | A" | 277 | 277 | 107.06 | 0.74 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.24923 | 0.82840 | 0.79972 |
Point Group is Cs