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 | -115.584799 |
Energy at 298.15K | |
HF Energy | -115.584799 |
Nuclear repulsion energy | 40.094768 |
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' | 3726 | 3688 | 13.26 | 70.90 | 0.28 | 0.43 |
2 | A' | 3044 | 3013 | 27.79 | 66.37 | 0.53 | 0.69 |
3 | A' | 2906 | 2876 | 63.06 | 120.51 | 0.05 | 0.10 |
4 | A' | 1465 | 1450 | 3.31 | 16.96 | 0.73 | 0.84 |
5 | A' | 1435 | 1420 | 4.32 | 6.96 | 0.63 | 0.77 |
6 | A' | 1355 | 1341 | 23.48 | 2.67 | 0.70 | 0.82 |
7 | A' | 1072 | 1061 | 7.12 | 6.22 | 0.40 | 0.57 |
8 | A' | 1027 | 1016 | 99.35 | 0.38 | 0.75 | 0.85 |
9 | A" | 2951 | 2921 | 72.31 | 68.28 | 0.75 | 0.86 |
10 | A" | 1443 | 1429 | 1.37 | 17.77 | 0.75 | 0.86 |
11 | A" | 1136 | 1125 | 0.31 | 5.91 | 0.75 | 0.86 |
12 | A" | 327 | 323 | 101.64 | 3.18 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.19568 | 0.82287 | 0.79319 |
Point Group is Cs