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 | -634.534737 |
Energy at 298.15K | -634.535429 |
HF Energy | -633.652531 |
Nuclear repulsion energy | 101.702744 |
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' | 806 | 806 | ||||
2 | A' | 708 | 708 | ||||
3 | A' | 372 | 372 |
A | B | C |
---|---|---|
1.66406 | 0.20867 | 0.18542 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.752 | -0.681 | 0.000 |
O2 | 0.000 | 0.817 | 0.000 |
F3 | 1.420 | 0.559 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6758 | 2.5013 | O2 | 1.6758 | 1.4437 | F3 | 2.5013 | 1.4437 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.373 |