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 | -634.410913 |
Energy at 298.15K | |
HF Energy | -633.665589 |
Nuclear repulsion energy | 110.406348 |
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' | 1224 | 1224 | 68.43 | |||
2 | A' | 567 | 567 | 142.48 | |||
3 | A' | 310 | 310 | 9.65 |
A | B | C |
---|---|---|
1.23236 | 0.27255 | 0.22319 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.205 | -0.757 | 0.000 |
Cl2 | 0.000 | 0.461 | 0.000 |
O3 | 1.356 | -0.128 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7133 | 2.6367 | Cl2 | 1.7133 | 1.4778 | O3 | 2.6367 | 1.4778 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 111.223 |