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 | -572.808987 |
Energy at 298.15K | -572.808407 |
HF Energy | -572.242481 |
Nuclear repulsion energy | 78.299219 |
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' | 1929 | 1843 | 332.85 | |||
2 | A' | 587 | 561 | 95.40 | |||
3 | A' | 345 | 330 | 40.88 |
A | B | C |
---|---|---|
5.17464 | 0.19253 | 0.18563 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.502 | -0.905 | 0.000 |
C2 | 0.000 | 0.840 | 0.000 |
O3 | 1.067 | 1.292 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.8158 | 2.6997 | C2 | 1.8158 | 1.1590 | O3 | 2.6997 | 1.1590 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 128.988 |