| |
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 | -875.212694 |
| Energy at 298.15K | -875.213373 |
| HF Energy | -874.932473 |
| Nuclear repulsion energy | 119.712187 |
| 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' | 962 | 920 | 37.22 | |||
| 2 | A' | 377 | 361 | 121.33 | |||
| 3 | A' | 226 | 217 | 9.52 |
| A | B | C |
|---|---|---|
| 0.89373 | 0.12055 | 0.10622 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.933 | 0.000 |
| O2 | 1.609 | 0.942 | 0.000 |
| Cl3 | -0.757 | -1.267 | 0.000 |
| P1 | O2 | Cl3 | |
|---|---|---|---|
| P1 | 1.6086 | 2.3266 | O2 | 1.6086 | 3.2365 | Cl3 | 2.3266 | 3.2365 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | Cl3 | 109.306 |