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 | -634.045384 |
Energy at 298.15K | -634.046048 |
HF Energy | -633.525577 |
Nuclear repulsion energy | 109.548151 |
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' | 1131 | 1070 | 80.12 | |||
2 | A' | 663 | 627 | 104.88 | |||
3 | A' | 313 | 296 | 14.77 |
A | B | C |
---|---|---|
1.25401 | 0.26615 | 0.21955 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.228 | -0.729 | 0.000 |
Cl2 | 0.000 | 0.454 | 0.000 |
O3 | 1.381 | -0.144 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7051 | 2.6743 | Cl2 | 1.7051 | 1.5051 | O3 | 2.6743 | 1.5051 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 112.687 |