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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 | -115.637750 |
| Energy at 298.15K | |
| HF Energy | -115.637750 |
| Nuclear repulsion energy | 40.446104 |
| 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' | 3890 | 3890 | 35.72 | 74.54 | 0.18 | 0.31 |
| 2 | A' | 3129 | 3129 | 22.92 | 63.47 | 0.50 | 0.67 |
| 3 | A' | 3008 | 3008 | 62.52 | 177.24 | 0.02 | 0.05 |
| 4 | A' | 1504 | 1504 | 5.90 | 5.10 | 0.74 | 0.85 |
| 5 | A' | 1473 | 1473 | 2.65 | 1.17 | 0.21 | 0.34 |
| 6 | A' | 1371 | 1371 | 25.48 | 1.25 | 0.32 | 0.48 |
| 7 | A' | 1102 | 1102 | 31.77 | 6.63 | 0.25 | 0.40 |
| 8 | A' | 1062 | 1062 | 91.99 | 0.02 | 0.61 | 0.76 |
| 9 | A" | 3061 | 3061 | 51.22 | 65.91 | 0.75 | 0.86 |
| 10 | A" | 1492 | 1492 | 3.53 | 5.04 | 0.75 | 0.86 |
| 11 | A" | 1173 | 1173 | 0.36 | 0.84 | 0.75 | 0.86 |
| 12 | A" | 293 | 293 | 106.94 | 0.72 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.29381 | 0.83464 | 0.80572 |
Point Group is Cs