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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 | -115.633318 |
| Energy at 298.15K | |
| HF Energy | -115.512943 |
| Nuclear repulsion energy | 40.329594 |
| 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' | 3835 | 3835 | 10.91 | 72.82 | 0.32 | 0.48 |
| 2 | A' | 3159 | 3159 | 36.22 | 73.33 | 0.54 | 0.70 |
| 3 | A' | 3020 | 3020 | 66.20 | 132.13 | 0.06 | 0.12 |
| 4 | A' | 1547 | 1547 | 4.09 | 15.58 | 0.73 | 0.84 |
| 5 | A' | 1518 | 1518 | 5.41 | 6.39 | 0.68 | 0.81 |
| 6 | A' | 1410 | 1410 | 29.93 | 3.36 | 0.73 | 0.84 |
| 7 | A' | 1098 | 1098 | 7.92 | 5.24 | 0.48 | 0.65 |
| 8 | A' | 1074 | 1074 | 116.25 | 3.14 | 0.42 | 0.60 |
| 9 | A" | 3069 | 3069 | 85.54 | 74.24 | 0.75 | 0.86 |
| 10 | A" | 1532 | 1532 | 2.98 | 15.75 | 0.75 | 0.86 |
| 11 | A" | 1191 | 1191 | 0.61 | 6.02 | 0.75 | 0.86 |
| 12 | A" | 358 | 358 | 145.22 | 3.38 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.28587 | 0.82832 | 0.79944 |
Point Group is Cs