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 | -630.922923 |
Energy at 298.15K | -630.923380 |
HF Energy | -630.499584 |
Nuclear repulsion energy | 104.598128 |
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' | 782 | 751 | 11.89 | |||
2 | A' | 530 | 509 | 22.76 | |||
3 | A' | 269 | 258 | 9.92 |
A | B | C |
---|---|---|
1.17938 | 0.24054 | 0.19979 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.297 | -0.739 | 0.000 |
Cl2 | 0.000 | 0.466 | 0.000 |
O3 | 1.459 | -0.158 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7707 | 2.8170 | Cl2 | 1.7707 | 1.5870 | O3 | 2.8170 | 1.5870 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 113.951 |