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 | -115.683899 |
Energy at 298.15K | |
HF Energy | -115.542559 |
Nuclear repulsion energy | 40.293789 |
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' | 3848 | 3848 | 32.59 | 77.03 | 0.17 | 0.29 |
2 | A' | 3145 | 3145 | 22.96 | 61.12 | 0.51 | 0.67 |
3 | A' | 3025 | 3025 | 59.75 | 172.33 | 0.02 | 0.04 |
4 | A' | 1525 | 1525 | 5.17 | 4.98 | 0.74 | 0.85 |
5 | A' | 1489 | 1489 | 3.50 | 0.85 | 0.19 | 0.32 |
6 | A' | 1375 | 1375 | 23.10 | 1.27 | 0.37 | 0.54 |
7 | A' | 1083 | 1083 | 1.25 | 5.25 | 0.20 | 0.34 |
8 | A' | 1048 | 1048 | 119.33 | 3.34 | 0.24 | 0.38 |
9 | A" | 3079 | 3079 | 48.72 | 62.69 | 0.75 | 0.86 |
10 | A" | 1515 | 1515 | 2.89 | 4.83 | 0.75 | 0.86 |
11 | A" | 1180 | 1180 | 0.49 | 0.92 | 0.75 | 0.86 |
12 | A" | 290 | 290 | 104.59 | 0.69 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.29775 | 0.82501 | 0.79644 |
Point Group is Cs