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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 | -115.458442 |
Energy at 298.15K | |
HF Energy | -115.074865 |
Nuclear repulsion energy | 40.339932 |
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 | 20.91 | |||
2 | A' | 3148 | 3148 | 34.81 | |||
3 | A' | 3023 | 3023 | 55.23 | |||
4 | A' | 1537 | 1537 | 3.85 | |||
5 | A' | 1519 | 1519 | 7.65 | |||
6 | A' | 1418 | 1418 | 26.99 | |||
7 | A' | 1115 | 1115 | 8.25 | |||
8 | A' | 1095 | 1095 | 99.51 | |||
9 | A" | 3075 | 3075 | 73.74 | |||
10 | A" | 1517 | 1517 | 1.65 | |||
11 | A" | 1198 | 1198 | 1.77 | |||
12 | A" | 341 | 341 | 119.77 |
A | B | C |
---|---|---|
4.25420 | 0.83047 | 0.80108 |
Point Group is Cs