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 | -737.747228 |
Energy at 298.15K | -737.751224 |
HF Energy | -737.747228 |
Nuclear repulsion energy | 235.412534 |
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' | 3091 | 3067 | 4.27 | |||
2 | A' | 3009 | 2986 | 1.90 | |||
3 | A' | 1489 | 1478 | 3.11 | |||
4 | A' | 1433 | 1422 | 20.23 | |||
5 | A' | 1188 | 1179 | 130.91 | |||
6 | A' | 1124 | 1115 | 137.32 | |||
7 | A' | 831 | 825 | 131.15 | |||
8 | A' | 591 | 587 | 84.94 | |||
9 | A' | 481 | 477 | 17.61 | |||
10 | A' | 365 | 362 | 8.47 | |||
11 | A' | 276 | 274 | 0.74 | |||
12 | A" | 3113 | 3090 | 3.13 | |||
13 | A" | 1485 | 1474 | 4.64 | |||
14 | A" | 1190 | 1181 | 121.11 | |||
15 | A" | 936 | 929 | 74.35 | |||
16 | A" | 394 | 391 | 0.03 | |||
17 | A" | 295 | 292 | 0.98 | |||
18 | A" | 248 | 247 | 0.00 |