| |
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 | -115.095883 |
| Energy at 298.15K | |
| HF Energy | -115.095883 |
| Nuclear repulsion energy | 40.858279 |
| 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' | 4183 | 3791 | 53.78 | 61.41 | 0.24 | 0.39 |
| 2 | A' | 3250 | 2945 | 43.55 | 70.07 | 0.51 | 0.67 |
| 3 | A' | 3143 | 2849 | 67.22 | 154.58 | 0.04 | 0.08 |
| 4 | A' | 1630 | 1478 | 4.02 | 8.21 | 0.74 | 0.85 |
| 5 | A' | 1609 | 1459 | 6.83 | 1.67 | 0.54 | 0.70 |
| 6 | A' | 1481 | 1343 | 37.94 | 1.68 | 0.74 | 0.85 |
| 7 | A' | 1172 | 1062 | 69.63 | 8.67 | 0.39 | 0.56 |
| 8 | A' | 1155 | 1047 | 76.54 | 0.38 | 0.73 | 0.84 |
| 9 | A" | 3186 | 2888 | 80.98 | 63.11 | 0.75 | 0.86 |
| 10 | A" | 1620 | 1469 | 2.21 | 9.39 | 0.75 | 0.86 |
| 11 | A" | 1280 | 1160 | 2.49 | 3.01 | 0.75 | 0.86 |
| 12 | A" | 312 | 283 | 126.74 | 1.46 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.40138 | 0.84893 | 0.82050 |
Point Group is Cs