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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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -132.590067 |
Energy at 298.15K | -132.594366 |
Nuclear repulsion energy | 11.849312 |
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' | 3815 | 3670 | ||||
2 | A' | 3634 | 3497 | ||||
3 | A' | 3580 | 3444 | ||||
4 | A' | 3441 | 3311 | ||||
5 | A' | 1790 | 1722 | ||||
6 | A' | 1743 | 1677 | ||||
7 | A' | 1225 | 1179 | ||||
8 | A' | 433 | 416 | ||||
9 | A' | 195 | 187 | ||||
10 | A' | 159 | 153 | ||||
11 | A" | 3578 | 3443 | ||||
12 | A" | 1741 | 1675 | ||||
13 | A" | 686 | 660 | ||||
14 | A" | 182 | 175 | ||||
15 | A" | 19 | 18 |