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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 | -115.626816 |
| Energy at 298.15K | |
| HF Energy | -115.626816 |
| Nuclear repulsion energy | 40.066203 |
| 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' | 3748 | 3748 | 24.05 | 74.25 | 0.22 | 0.36 |
| 2 | A' | 3045 | 3045 | 23.07 | 66.44 | 0.50 | 0.66 |
| 3 | A' | 2919 | 2919 | 66.49 | 157.43 | 0.03 | 0.06 |
| 4 | A' | 1458 | 1458 | 5.33 | 6.51 | 0.74 | 0.85 |
| 5 | A' | 1425 | 1425 | 2.61 | 1.17 | 0.24 | 0.38 |
| 6 | A' | 1330 | 1330 | 21.37 | 1.45 | 0.49 | 0.66 |
| 7 | A' | 1052 | 1052 | 1.86 | 6.08 | 0.24 | 0.38 |
| 8 | A' | 1013 | 1013 | 113.53 | 0.91 | 0.21 | 0.35 |
| 9 | A" | 2967 | 2967 | 54.39 | 76.23 | 0.75 | 0.86 |
| 10 | A" | 1445 | 1445 | 2.97 | 6.06 | 0.75 | 0.86 |
| 11 | A" | 1132 | 1132 | 0.10 | 1.37 | 0.75 | 0.86 |
| 12 | A" | 289 | 289 | 104.18 | 0.76 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.21981 | 0.81857 | 0.78994 |
Point Group is Cs