| |
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 | -113.999967 |
| Energy at 298.15K | |
| HF Energy | -113.967392 |
| Nuclear repulsion energy | 39.237318 |
| 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' | 3787 | 3787 | 42.29 | 38.60 | 0.29 | 0.45 |
| 2 | A' | 3481 | 3481 | 2.48 | 28.89 | 0.69 | 0.82 |
| 3 | A' | 3276 | 3276 | 13.24 | 39.34 | 0.03 | 0.06 |
| 4 | A' | 1711 | 1711 | 2.35 | 16.88 | 0.75 | 0.86 |
| 5 | A' | 1632 | 1632 | 2.09 | 3.34 | 0.74 | 0.85 |
| 6 | A' | 1607 | 1607 | 10.40 | 9.59 | 0.71 | 0.83 |
| 7 | A' | 1181 | 1181 | 0.14 | 7.08 | 0.38 | 0.55 |
| 8 | A' | 1107 | 1107 | 19.07 | 0.56 | 0.60 | 0.75 |
| 9 | A" | 3421 | 3421 | 16.69 | 27.22 | 0.75 | 0.86 |
| 10 | A" | 1691 | 1691 | 2.33 | 16.38 | 0.75 | 0.86 |
| 11 | A" | 1201 | 1201 | 1.69 | 4.80 | 0.75 | 0.86 |
| 12 | A" | 402 | 402 | 62.07 | 6.13 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.04013 | 0.78953 | 0.75679 |
Point Group is Cs