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 | -266.225250 |
Energy at 298.15K | -266.230038 |
Nuclear repulsion energy | 9.065941 |
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 | 3893 | 3753 | 101.69 | |||
2 | A | 3675 | 3542 | 208.27 | |||
3 | A | 3368 | 3246 | 599.57 | |||
4 | A | 3089 | 2978 | 70.56 | |||
5 | A | 1778 | 1714 | 363.03 | |||
6 | A | 1606 | 1548 | 165.49 | |||
7 | A | 1441 | 1389 | 1.50 | |||
8 | A | 1382 | 1332 | 18.76 | |||
9 | A | 1220 | 1176 | 234.20 | |||
10 | A | 1064 | 1026 | 9.83 | |||
11 | A | 913 | 880 | 158.10 | |||
12 | A | 691 | 666 | 48.15 | |||
13 | A | 593 | 571 | 192.48 | |||
14 | A | 371 | 358 | 96.79 | |||
15 | A | 252 | 243 | 131.68 | |||
16 | A | 204 | 197 | 25.41 | |||
17 | A | 188 | 181 | 55.00 | |||
18 | A | 170 | 164 | 12.87 |