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 | -634.103951 |
Energy at 298.15K | -634.104611 |
HF Energy | -633.588071 |
Nuclear repulsion energy | 110.147583 |
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' | 1074 | 994 | 81.76 | |||
2 | A' | 638 | 591 | 131.14 | |||
3 | A' | 322 | 298 | 17.72 |
A | B | C |
---|---|---|
1.24570 | 0.27045 | 0.22220 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.215 | -0.737 | 0.000 |
Cl2 | 0.000 | 0.456 | 0.000 |
O3 | 1.367 | -0.140 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7033 | 2.6509 | Cl2 | 1.7033 | 1.4919 | O3 | 2.6509 | 1.4919 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 111.963 |