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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 | -572.578786 |
| Energy at 298.15K | -572.578068 |
| HF Energy | -572.150532 |
| Nuclear repulsion energy | 77.452181 |
| 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' | 1918 | 1918 | ||||
| 2 | A' | 545 | 545 | ||||
| 3 | A' | 258 | 258 |
| A | B | C |
|---|---|---|
| 5.00386 | 0.18869 | 0.18184 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.510 | -0.912 | 0.000 |
| C2 | 0.000 | 0.850 | 0.000 |
| O3 | 1.083 | 1.301 | 0.000 |
| Cl1 | C2 | O3 | |
|---|---|---|---|
| Cl1 | 1.8351 | 2.7271 | C2 | 1.8351 | 1.1734 | O3 | 2.7271 | 1.1734 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | C2 | O3 | 128.706 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Cl | -0.027 | |||
| 2 | C | 0.369 | |||
| 3 | O | -0.342 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 60.720 |
|---|---|
| (<r2>)1/2 | 7.792 |