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 | -634.253567 |
Energy at 298.15K | -634.254078 |
HF Energy | -633.577919 |
Nuclear repulsion energy | 106.090765 |
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' | 1255 | 1188 | 24.59 | |||
2 | A' | 469 | 445 | 86.30 | |||
3 | A' | 276 | 262 | 12.41 |
A | B | C |
---|---|---|
1.25632 | 0.24089 | 0.20213 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.258 | -0.850 | 0.000 |
Cl2 | 0.000 | 0.465 | 0.000 |
O3 | 1.415 | -0.032 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.8202 | 2.7959 | Cl2 | 1.8202 | 1.4999 | O3 | 2.7959 | 1.4999 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 114.388 |