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 | -634.286933 |
Energy at 298.15K | -634.287710 |
HF Energy | -633.665772 |
Nuclear repulsion energy | 114.319216 |
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' | 1173 | 1173 | 102.04 | |||
2 | A' | 744 | 744 | 153.20 | |||
3 | A' | 368 | 368 | 11.78 |
A | B | C |
---|---|---|
1.26050 | 0.29925 | 0.24184 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.165 | -0.683 | 0.000 |
Cl2 | 0.000 | 0.450 | 0.000 |
O3 | 1.310 | -0.188 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.6248 | 2.5237 | Cl2 | 1.6248 | 1.4571 | O3 | 2.5237 | 1.4571 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 109.827 |