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 | -634.131181 |
Energy at 298.15K | -634.131635 |
HF Energy | -633.539507 |
Nuclear repulsion energy | 104.650151 |
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' | 951 | 916 | ||||
2 | A' | 477 | 459 | ||||
3 | A' | 257 | 248 |
A | B | C |
---|---|---|
1.18245 | 0.23895 | 0.19878 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.283 | -0.806 | 0.000 |
Cl2 | 0.000 | 0.472 | 0.000 |
O3 | 1.443 | -0.097 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.8106 | 2.8162 | Cl2 | 1.8106 | 1.5509 | O3 | 2.8162 | 1.5509 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 113.590 |