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 | -115.703054 |
Energy at 298.15K | |
HF Energy | -115.703054 |
Nuclear repulsion energy | 40.060157 |
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' | 3749 | 3695 | 15.95 | 81.08 | 0.27 | 0.42 |
2 | A' | 3064 | 3020 | 33.92 | 77.30 | 0.50 | 0.67 |
3 | A' | 2926 | 2884 | 74.01 | 161.82 | 0.05 | 0.10 |
4 | A' | 1477 | 1456 | 4.31 | 16.42 | 0.70 | 0.82 |
5 | A' | 1458 | 1437 | 7.20 | 7.17 | 0.62 | 0.77 |
6 | A' | 1343 | 1324 | 18.36 | 3.25 | 0.75 | 0.86 |
7 | A' | 1059 | 1044 | 6.76 | 6.47 | 0.46 | 0.63 |
8 | A' | 1002 | 988 | 115.84 | 2.34 | 0.46 | 0.63 |
9 | A" | 2971 | 2928 | 81.89 | 82.34 | 0.75 | 0.86 |
10 | A" | 1459 | 1438 | 1.44 | 18.62 | 0.75 | 0.86 |
11 | A" | 1144 | 1128 | 0.09 | 7.81 | 0.75 | 0.86 |
12 | A" | 315 | 310 | 129.42 | 2.56 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.23803 | 0.81647 | 0.78795 |
Point Group is Cs