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 | -634.194951 |
Energy at 298.15K | -634.195646 |
HF Energy | -633.621909 |
Nuclear repulsion energy | 100.780434 |
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' | 860 | 823 | 26.92 | |||
2 | A' | 686 | 656 | 8.52 | |||
3 | A' | 373 | 357 | 0.46 |
A | B | C |
---|---|---|
1.67428 | 0.20373 | 0.18163 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.745 | -0.713 | 0.000 |
O2 | 0.000 | 0.833 | 0.000 |
F3 | 1.406 | 0.607 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.7156 | 2.5235 | O2 | 1.7156 | 1.4245 | F3 | 2.5235 | 1.4245 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.593 |