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 | -609.567698 |
Energy at 298.15K | -609.568679 |
HF Energy | -609.054495 |
Nuclear repulsion energy | 96.904525 |
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' | 1808 | 1734 | 183.52 | |||
2 | A' | 1089 | 1044 | 34.42 | |||
3 | A' | 505 | 485 | 3.27 |
A | B | C |
---|---|---|
2.35207 | 0.21989 | 0.20109 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.599 | -0.799 | 0.000 |
O2 | 0.000 | 0.821 | 0.000 |
O3 | 1.273 | 0.877 | 0.000 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.7264 | 2.5124 | O2 | 1.7264 | 1.2745 | O3 | 2.5124 | 1.2745 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | O3 | 112.829 |
Electronic state