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 | -115.429117 |
Energy at 298.15K | |
HF Energy | -115.062344 |
Nuclear repulsion energy | 40.223687 |
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' | 3823 | 3680 | ||||
2 | A' | 3126 | 3009 | ||||
3 | A' | 2988 | 2877 | ||||
4 | A' | 1535 | 1478 | ||||
5 | A' | 1510 | 1454 | ||||
6 | A' | 1418 | 1365 | ||||
7 | A' | 1095 | 1054 | ||||
8 | A' | 1081 | 1040 | ||||
9 | A" | 3042 | 2928 | ||||
10 | A" | 1520 | 1464 | ||||
11 | A" | 1184 | 1140 | ||||
12 | A" | 360 | 347 |
A | B | C |
---|---|---|
4.24288 | 0.82497 | 0.79612 |
Point Group is Cs
Electronic state