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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 | -115.093250 |
| Energy at 298.15K | |
| HF Energy | -115.093250 |
| Nuclear repulsion energy | 40.837300 |
| 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' | 4171 | 3773 | 56.12 | 63.24 | 0.20 | 0.33 |
| 2 | A' | 3247 | 2937 | 40.13 | 63.89 | 0.48 | 0.65 |
| 3 | A' | 3142 | 2843 | 68.43 | 167.09 | 0.03 | 0.06 |
| 4 | A' | 1629 | 1473 | 4.91 | 4.39 | 0.74 | 0.85 |
| 5 | A' | 1607 | 1453 | 5.90 | 0.71 | 0.25 | 0.41 |
| 6 | A' | 1477 | 1336 | 37.47 | 0.74 | 0.62 | 0.77 |
| 7 | A' | 1168 | 1057 | 77.56 | 8.93 | 0.29 | 0.45 |
| 8 | A' | 1152 | 1042 | 69.03 | 0.17 | 0.44 | 0.61 |
| 9 | A" | 3186 | 2882 | 72.66 | 57.53 | 0.75 | 0.86 |
| 10 | A" | 1620 | 1466 | 2.93 | 4.51 | 0.75 | 0.86 |
| 11 | A" | 1278 | 1156 | 2.43 | 1.00 | 0.75 | 0.86 |
| 12 | A" | 308 | 278 | 120.51 | 0.71 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.39859 | 0.84793 | 0.81956 |
Point Group is Cs