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 | -634.088691 |
Energy at 298.15K | -634.089244 |
HF Energy | -633.520208 |
Nuclear repulsion energy | 107.150530 |
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' | 998 | 968 | ||||
2 | A' | 576 | 559 | ||||
3 | A' | 279 | 271 |
A | B | C |
---|---|---|
1.23347 | 0.25207 | 0.20930 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.260 | -0.748 | 0.000 |
Cl2 | 0.000 | 0.458 | 0.000 |
O3 | 1.418 | -0.132 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7444 | 2.7480 | Cl2 | 1.7444 | 1.5355 | O3 | 2.7480 | 1.5355 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 113.673 |