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 | -572.667813 |
Energy at 298.15K | -572.667215 |
HF Energy | -572.214256 |
Nuclear repulsion energy | 78.330766 |
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' | 2034 | 1943 | 453.19 | |||
2 | A' | 585 | 559 | 100.76 | |||
3 | A' | 333 | 318 | 55.02 |
A | B | C |
---|---|---|
5.09185 | 0.19270 | 0.18567 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.501 | -0.906 | 0.000 |
C2 | 0.000 | 0.849 | 0.000 |
O3 | 1.064 | 1.288 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8256 | 2.6955 | C2 | 1.8256 | 1.1512 | O3 | 2.6955 | 1.1512 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 128.343 |