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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