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 | -634.855982 |
Energy at 298.15K | |
HF Energy | -633.665908 |
Nuclear repulsion energy | 110.537665 |
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' | 1222 | 1222 | 68.44 | |||
2 | A' | 568 | 568 | 142.84 | |||
3 | A' | 310 | 310 | 9.73 |
A | B | C |
---|---|---|
1.23484 | 0.27325 | 0.22374 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.203 | -0.756 | 0.000 |
Cl2 | 0.000 | 0.460 | 0.000 |
O3 | 1.354 | -0.128 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7111 | 2.6334 | Cl2 | 1.7111 | 1.4762 | O3 | 2.6334 | 1.4762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 111.211 |