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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 | -115.710307 |
| Energy at 298.15K | |
| HF Energy | -115.710307 |
| Nuclear repulsion energy | 40.121712 |
| 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' | 3765 | 3714 | 18.88 | 77.07 | 0.24 | 0.38 |
| 2 | A' | 3059 | 3017 | 32.18 | 72.51 | 0.49 | 0.66 |
| 3 | A' | 2929 | 2889 | 70.94 | 165.86 | 0.04 | 0.08 |
| 4 | A' | 1479 | 1459 | 3.55 | 11.07 | 0.72 | 0.84 |
| 5 | A' | 1449 | 1429 | 4.93 | 3.32 | 0.42 | 0.59 |
| 6 | A' | 1351 | 1333 | 22.37 | 2.02 | 0.73 | 0.85 |
| 7 | A' | 1062 | 1047 | 3.39 | 5.13 | 0.38 | 0.55 |
| 8 | A' | 1008 | 995 | 115.53 | 2.09 | 0.46 | 0.63 |
| 9 | A" | 2974 | 2934 | 73.25 | 75.21 | 0.75 | 0.86 |
| 10 | A" | 1463 | 1443 | 1.51 | 12.64 | 0.75 | 0.86 |
| 11 | A" | 1145 | 1129 | 0.29 | 4.70 | 0.75 | 0.86 |
| 12 | A" | 293 | 289 | 108.00 | 2.07 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.24559 | 0.81920 | 0.79063 |
Point Group is Cs