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 | -634.894456 |
Energy at 298.15K | -634.894981 |
HF Energy | -634.671916 |
Nuclear repulsion energy | 106.105166 |
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' | 1021 | 974 | 39.15 | |||
2 | A' | 526 | 502 | 102.83 | |||
3 | A' | 272 | 260 | 11.56 |
A | B | C |
---|---|---|
1.16385 | 0.24950 | 0.20546 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.257 | -0.793 | 0.000 |
Cl2 | 0.000 | 0.475 | 0.000 |
O3 | 1.414 | -0.118 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7855 | 2.7554 | Cl2 | 1.7855 | 1.5334 | O3 | 2.7554 | 1.5334 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 112.015 |