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 | -626.249830 |
Energy at 298.15K | -626.249684 |
HF Energy | -626.197482 |
Nuclear repulsion energy | 92.925082 |
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' | 893 | 794 | 3.71 | |||
2 | A' | 222 | 197 | 22.68 | |||
3 | A' | 107 | 95 | 0.20 |
A | B | C |
---|---|---|
0.61069 | 0.22088 | 0.16221 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.266 | -0.696 | 0.000 |
Cl2 | 0.000 | 0.486 | 0.000 |
O3 | 1.425 | -0.249 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7319 | 2.7279 | Cl2 | 1.7319 | 1.6027 | O3 | 2.7279 | 1.6027 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 109.716 |