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 | -875.552954 |
Energy at 298.15K | -875.553926 |
HF Energy | -875.142326 |
Nuclear repulsion energy | 133.402395 |
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' | 1364 | 1262 | 126.66 | |||
2 | A' | 508 | 470 | 224.94 | |||
3 | A' | 328 | 303 | 7.70 |
A | B | C |
---|---|---|
1.09715 | 0.15048 | 0.13233 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.834 | 0.000 |
O2 | 1.453 | 0.834 | 0.000 |
Cl3 | -0.684 | -1.129 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4533 | 2.0789 | O2 | 1.4533 | 2.9020 | Cl3 | 2.0789 | 2.9020 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 109.203 |