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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 | -115.494226 |
| Energy at 298.15K | |
| HF Energy | -115.089520 |
| Nuclear repulsion energy | 40.663937 |
| 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' | 4041 | 3734 | 45.38 | |||
| 2 | A' | 3219 | 2974 | 24.72 | |||
| 3 | A' | 3102 | 2866 | 54.75 | |||
| 4 | A' | 1571 | 1452 | 5.23 | |||
| 5 | A' | 1543 | 1426 | 4.07 | |||
| 6 | A' | 1421 | 1313 | 29.42 | |||
| 7 | A' | 1139 | 1053 | 47.51 | |||
| 8 | A' | 1108 | 1024 | 78.23 | |||
| 9 | A" | 3161 | 2920 | 49.00 | |||
| 10 | A" | 1562 | 1443 | 3.32 | |||
| 11 | A" | 1228 | 1134 | 1.14 | |||
| 12 | A" | 296 | 274 | 115.34 |
| A | B | C |
|---|---|---|
| 4.35557 | 0.84182 | 0.81297 |
Point Group is Cs