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 | -634.785541 |
Energy at 298.15K | -634.786225 |
HF Energy | -634.606498 |
Nuclear repulsion energy | 100.354028 |
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' | 830 | 790 | 43.27 | |||
2 | A' | 698 | 664 | 31.22 | |||
3 | A' | 365 | 347 | 1.20 |
A | B | C |
---|---|---|
1.62302 | 0.20310 | 0.18051 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.761 | -0.692 | 0.000 |
O2 | 0.000 | 0.829 | 0.000 |
F3 | 1.437 | 0.571 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.7008 | 2.5346 | O2 | 1.7008 | 1.4600 | F3 | 2.5346 | 1.4600 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.375 |