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 | -634.432024 |
Energy at 298.15K | -634.432690 |
HF Energy | -633.665770 |
Nuclear repulsion energy | 100.672068 |
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' | 775 | 754 | ||||
2 | A' | 694 | 675 | ||||
3 | A' | 361 | 352 |
A | B | C |
---|---|---|
1.59940 | 0.20566 | 0.18223 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.760 | -0.683 | 0.000 |
O2 | 0.000 | 0.830 | 0.000 |
F3 | 1.436 | 0.552 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6937 | 2.5195 | O2 | 1.6937 | 1.4627 | F3 | 2.5195 | 1.4627 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 105.693 |