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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 | -115.734872 |
| Energy at 298.15K | |
| HF Energy | -115.734872 |
| Nuclear repulsion energy | 40.156048 |
| 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' | 3841 | 3697 | 28.13 | 71.43 | 0.25 | 0.40 |
| 2 | A' | 3134 | 3017 | 27.32 | 72.30 | 0.56 | 0.71 |
| 3 | A' | 3002 | 2890 | 70.26 | 137.50 | 0.04 | 0.08 |
| 4 | A' | 1512 | 1455 | 5.24 | 11.91 | 0.74 | 0.85 |
| 5 | A' | 1485 | 1429 | 6.72 | 4.80 | 0.73 | 0.84 |
| 6 | A' | 1355 | 1304 | 21.56 | 2.37 | 0.73 | 0.85 |
| 7 | A' | 1072 | 1032 | 1.15 | 8.09 | 0.37 | 0.55 |
| 8 | A' | 1047 | 1008 | 133.27 | 1.52 | 0.17 | 0.29 |
| 9 | A" | 3055 | 2941 | 64.65 | 82.43 | 0.75 | 0.86 |
| 10 | A" | 1501 | 1445 | 2.78 | 12.00 | 0.75 | 0.86 |
| 11 | A" | 1173 | 1129 | 0.24 | 3.60 | 0.75 | 0.86 |
| 12 | A" | 314 | 302 | 141.21 | 1.02 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.25663 | 0.82072 | 0.79243 |
Point Group is Cs