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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -572.738460 |
Energy at 298.15K | -572.737913 |
HF Energy | -572.225718 |
Nuclear repulsion energy | 78.659625 |
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' | 2063 | 1926 | 504.07 | |||
2 | A' | 610 | 569 | 117.41 | |||
3 | A' | 363 | 339 | 43.77 |
A | B | C |
---|---|---|
5.18649 | 0.19416 | 0.18715 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.498 | -0.903 | 0.000 |
C2 | 0.000 | 0.843 | 0.000 |
O3 | 1.058 | 1.286 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8156 | 2.6861 | C2 | 1.8156 | 1.1474 | O3 | 2.6861 | 1.1474 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 128.645 |