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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 | -115.692858 |
| Energy at 298.15K | |
| HF Energy | -115.692858 |
| Nuclear repulsion energy | 40.478178 |
| 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' | 3937 | 3937 | 26.78 | 62.64 | 0.28 | 0.43 |
| 2 | A' | 3132 | 3132 | 30.76 | 65.59 | 0.55 | 0.71 |
| 3 | A' | 2996 | 2996 | 56.87 | 117.24 | 0.05 | 0.10 |
| 4 | A' | 1521 | 1521 | 3.63 | 15.45 | 0.74 | 0.85 |
| 5 | A' | 1497 | 1497 | 4.04 | 5.79 | 0.66 | 0.80 |
| 6 | A' | 1399 | 1399 | 29.05 | 2.20 | 0.74 | 0.85 |
| 7 | A' | 1125 | 1125 | 23.95 | 6.39 | 0.39 | 0.57 |
| 8 | A' | 1082 | 1082 | 91.87 | 0.57 | 0.75 | 0.86 |
| 9 | A" | 3050 | 3050 | 70.77 | 64.05 | 0.75 | 0.86 |
| 10 | A" | 1505 | 1505 | 1.92 | 16.48 | 0.75 | 0.86 |
| 11 | A" | 1189 | 1189 | 0.76 | 4.97 | 0.75 | 0.86 |
| 12 | A" | 323 | 323 | 111.92 | 2.45 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.27940 | 0.83772 | 0.80820 |
Point Group is Cs