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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 | -115.710607 |
| Energy at 298.15K | |
| HF Energy | -115.710607 |
| Nuclear repulsion energy | 40.310744 |
| 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 | 34.25 | 73.67 | 0.19 | 0.31 |
| 2 | A' | 3150 | 3150 | 25.76 | 62.78 | 0.53 | 0.69 |
| 3 | A' | 3019 | 3019 | 65.98 | 178.18 | 0.02 | 0.04 |
| 4 | A' | 1487 | 1487 | 5.64 | 5.30 | 0.74 | 0.85 |
| 5 | A' | 1453 | 1453 | 3.72 | 1.40 | 0.27 | 0.42 |
| 6 | A' | 1369 | 1369 | 26.31 | 1.08 | 0.32 | 0.48 |
| 7 | A' | 1098 | 1098 | 36.28 | 6.90 | 0.25 | 0.40 |
| 8 | A' | 1061 | 1061 | 83.37 | 0.03 | 0.48 | 0.64 |
| 9 | A" | 3083 | 3083 | 55.11 | 66.30 | 0.75 | 0.86 |
| 10 | A" | 1473 | 1473 | 3.25 | 5.30 | 0.75 | 0.86 |
| 11 | A" | 1164 | 1164 | 0.31 | 0.88 | 0.75 | 0.86 |
| 12 | A" | 300 | 300 | 106.29 | 0.75 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.25285 | 0.82962 | 0.80093 |
Point Group is Cs