Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -634.828580 |
Energy at 298.15K | -634.829228 |
HF Energy | -633.660274 |
Nuclear repulsion energy | 110.814124 |
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' | 1229 | 1169 | 61.52 | |||
2 | A' | 590 | 561 | 133.21 | |||
3 | A' | 314 | 299 | 10.03 |
A | B | C |
---|---|---|
1.26105 | 0.27321 | 0.22456 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.205 | -0.748 | 0.000 |
Cl2 | 0.000 | 0.455 | 0.000 |
O3 | 1.356 | -0.126 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7026 | 2.6350 | Cl2 | 1.7026 | 1.4748 | O3 | 2.6350 | 1.4748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 111.857 |