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 | C2 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5225.908916 |
Energy at 298.15K | -5225.916590 |
HF Energy | -5225.908916 |
Nuclear repulsion energy |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3249 | 3108 | 0.04 | |||
2 | A1 | 1671 | 1598 | 31.88 | |||
3 | A1 | 1203 | 1151 | 1.72 | |||
4 | A1 | 604 | 578 | 7.17 | |||
5 | A1 | 110 | 105 | 0.05 | |||
6 | A2 | 932 | 891 | 0.00 | |||
7 | A2 | 393 | 376 | 0.00 | |||
8 | B1 | 696 | 666 | 57.62 | |||
9 | B2 | 3226 | 3086 | 16.91 | |||
10 | B2 | 1309 | 1252 | 46.46 | |||
11 | B2 | 777 | 744 | 60.16 | |||
12 | B2 | 485 | 464 | 2.27 |