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 | -3266.284259 |
Energy at 298.15K | -3266.288017 |
HF Energy | -3265.840614 |
Nuclear repulsion energy | 425.675745 |
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' | 1063 | 1024 | 245.16 | |||
2 | A' | 806 | 777 | 331.43 | |||
3 | A' | 565 | 545 | 19.07 | |||
4 | A' | 396 | 381 | 0.54 | |||
5 | A' | 311 | 299 | 0.45 | |||
6 | A' | 203 | 196 | 0.00 | |||
7 | A" | 1150 | 1108 | 168.13 | |||
8 | A" | 370 | 357 | 2.46 | |||
9 | A" | 277 | 267 | 0.08 |