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 | -634.093156 |
Energy at 298.15K | -634.093687 |
HF Energy | -633.529047 |
Nuclear repulsion energy | 106.519971 |
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' | 1269 | 1192 | 42.39 | |||
2 | A' | 486 | 456 | 140.40 | |||
3 | A' | 282 | 265 | 13.35 |
A | B | C |
---|---|---|
1.21565 | 0.24699 | 0.20528 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.250 | -0.827 | 0.000 |
Cl2 | 0.000 | 0.470 | 0.000 |
O3 | 1.407 | -0.068 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.8015 | 2.7636 | Cl2 | 1.8015 | 1.5059 | O3 | 2.7636 | 1.5059 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 113.050 |