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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 | -115.742724 |
| Energy at 298.15K | |
| HF Energy | -115.742724 |
| Nuclear repulsion energy | 40.496715 |
| 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' | 3928 | 3928 | 33.36 | 66.63 | 0.22 | 0.36 |
| 2 | A' | 3132 | 3132 | 27.20 | 65.15 | 0.51 | 0.68 |
| 3 | A' | 3009 | 3009 | 60.73 | 160.60 | 0.03 | 0.06 |
| 4 | A' | 1516 | 1516 | 5.13 | 7.24 | 0.74 | 0.85 |
| 5 | A' | 1491 | 1491 | 2.98 | 2.15 | 0.35 | 0.51 |
| 6 | A' | 1382 | 1382 | 27.46 | 1.13 | 0.68 | 0.81 |
| 7 | A' | 1109 | 1109 | 17.34 | 6.32 | 0.32 | 0.49 |
| 8 | A' | 1075 | 1075 | 105.92 | 0.23 | 0.64 | 0.78 |
| 9 | A" | 3062 | 3062 | 57.94 | 64.92 | 0.75 | 0.86 |
| 10 | A" | 1505 | 1505 | 2.87 | 7.62 | 0.75 | 0.86 |
| 11 | A" | 1186 | 1186 | 0.59 | 2.07 | 0.75 | 0.86 |
| 12 | A" | 298 | 298 | 111.75 | 1.42 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.31223 | 0.83590 | 0.80709 |
Point Group is Cs