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 | -492.852992 |
Energy at 298.15K | -492.856677 |
HF Energy | -492.852992 |
Nuclear repulsion energy | 94.522284 |
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' | 3733 | 3577 | 53.08 | |||
2 | A' | 3582 | 3433 | 53.50 | |||
3 | A' | 3119 | 2988 | 27.53 | |||
4 | A' | 1625 | 1557 | 238.06 | |||
5 | A' | 1474 | 1412 | 142.25 | |||
6 | A' | 1334 | 1279 | 71.20 | |||
7 | A' | 1139 | 1091 | 17.61 | |||
8 | A' | 901 | 864 | 13.15 | |||
9 | A' | 434 | 416 | 2.48 | |||
10 | A" | 967 | 927 | 23.98 | |||
11 | A" | 643 | 616 | 5.45 | |||
12 | A" | 324 | 310 | 180.86 |