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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 | -115.420192 |
| Energy at 298.15K | |
| HF Energy | -115.062669 |
| Nuclear repulsion energy | 40.316875 |
| 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' | 3860 | 3680 | 9.29 | |||
| 2 | A' | 3143 | 2997 | 33.56 | |||
| 3 | A' | 3010 | 2870 | 56.12 | |||
| 4 | A' | 1545 | 1473 | 3.92 | |||
| 5 | A' | 1521 | 1450 | 4.75 | |||
| 6 | A' | 1427 | 1361 | 34.27 | |||
| 7 | A' | 1109 | 1057 | 14.58 | |||
| 8 | A' | 1096 | 1045 | 100.96 | |||
| 9 | A" | 3063 | 2921 | 75.62 | |||
| 10 | A" | 1530 | 1458 | 3.04 | |||
| 11 | A" | 1195 | 1139 | 1.01 | |||
| 12 | A" | 360 | 343 | 146.04 |
| A | B | C |
|---|---|---|
| 4.25863 | 0.82918 | 0.80024 |
Point Group is Cs
Electronic state