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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 | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -610.551742 |
| Energy at 298.15K | -610.551810 |
| HF Energy | -610.551742 |
| Nuclear repulsion energy | 81.900535 |
| 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' | 1591 | 1536 | 188.23 | |||
| 2 | A' | 284 | 274 | 0.08 | |||
| 3 | A' | 114 | 110 | 0.43 |
| A | B | C |
|---|---|---|
| 2.52209 | 0.13376 | 0.12702 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.546 | -1.186 | 0.000 |
| O2 | 0.000 | 1.114 | 0.000 |
| O3 | 1.161 | 1.407 | 0.000 |
| Cl1 | O2 | O3 | |
|---|---|---|---|
| Cl1 | 2.3646 | 3.1049 | O2 | 2.3646 | 1.1973 | O3 | 3.1049 | 1.1973 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | O3 | 117.515 |