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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 | -115.676554 |
| Energy at 298.15K | |
| HF Energy | -115.676554 |
| Nuclear repulsion energy | 39.928137 |
| 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' | 3744 | 3744 | 19.94 | 80.76 | 0.19 | 0.32 |
| 2 | A' | 3073 | 3073 | 30.61 | 68.04 | 0.51 | 0.67 |
| 3 | A' | 2936 | 2936 | 76.53 | 181.07 | 0.03 | 0.05 |
| 4 | A' | 1453 | 1453 | 4.40 | 5.86 | 0.74 | 0.85 |
| 5 | A' | 1423 | 1423 | 5.21 | 1.61 | 0.20 | 0.34 |
| 6 | A' | 1341 | 1341 | 22.02 | 1.37 | 0.39 | 0.56 |
| 7 | A' | 1052 | 1052 | 2.41 | 4.54 | 0.22 | 0.37 |
| 8 | A' | 1007 | 1007 | 112.16 | 2.70 | 0.27 | 0.42 |
| 9 | A" | 2994 | 2994 | 66.93 | 78.64 | 0.75 | 0.86 |
| 10 | A" | 1439 | 1439 | 2.14 | 5.62 | 0.75 | 0.86 |
| 11 | A" | 1133 | 1133 | 0.14 | 0.94 | 0.75 | 0.86 |
| 12 | A" | 307 | 307 | 100.77 | 1.08 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.18789 | 0.81223 | 0.78397 |
Point Group is Cs