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 | -609.196872 |
Energy at 298.15K | -609.197801 |
HF Energy | -608.921481 |
Nuclear repulsion energy | 93.286196 |
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' | 3056 | 2924 | 5629.19 | |||
2 | A' | 1047 | 1002 | 43.73 | |||
3 | A' | 450 | 431 | 1.97 |
A | B | C |
---|---|---|
2.03531 | 0.20763 | 0.18841 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.654 | -0.784 | 0.000 |
O2 | 0.000 | 0.832 | 0.000 |
O3 | 1.389 | 0.834 | 0.000 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.7432 | 2.6057 | O2 | 1.7432 | 1.3890 | O3 | 2.6057 | 1.3890 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | O3 | 112.098 |
Electronic state