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 | -876.499431 |
Energy at 298.15K | -876.500416 |
HF Energy | -875.203333 |
Nuclear repulsion energy | 134.198751 |
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' | 1377 | 1377 | 115.99 | |||
2 | A' | 522 | 522 | 187.34 | |||
3 | A' | 324 | 324 | 4.87 |
A | B | C |
---|---|---|
1.12635 | 0.15180 | 0.13377 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.823 | 0.000 |
O2 | 1.448 | 0.840 | 0.000 |
Cl3 | -0.681 | -1.121 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4482 | 2.0603 | O2 | 1.4482 | 2.8955 | Cl3 | 2.0603 | 2.8955 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 110.005 |