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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 | -115.734231 |
| Energy at 298.15K | |
| HF Energy | -115.734231 |
| Nuclear repulsion energy | 39.844953 |
| 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' | 3678 | 3678 | 20.34 | 87.35 | 0.18 | 0.31 |
| 2 | A' | 3033 | 3033 | 24.42 | 71.38 | 0.46 | 0.63 |
| 3 | A' | 2917 | 2917 | 66.73 | 184.28 | 0.03 | 0.05 |
| 4 | A' | 1470 | 1470 | 4.74 | 5.57 | 0.74 | 0.85 |
| 5 | A' | 1435 | 1435 | 3.72 | 1.22 | 0.17 | 0.29 |
| 6 | A' | 1331 | 1331 | 20.79 | 1.81 | 0.27 | 0.43 |
| 7 | A' | 1043 | 1043 | 9.35 | 3.92 | 0.19 | 0.32 |
| 8 | A' | 975 | 975 | 104.06 | 3.70 | 0.27 | 0.42 |
| 9 | A" | 2957 | 2957 | 55.72 | 78.95 | 0.75 | 0.86 |
| 10 | A" | 1458 | 1458 | 2.32 | 5.40 | 0.75 | 0.86 |
| 11 | A" | 1131 | 1131 | 0.19 | 0.97 | 0.75 | 0.86 |
| 12 | A" | 284 | 284 | 98.50 | 0.81 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.22089 | 0.80527 | 0.77736 |
Point Group is Cs