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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1794.923348 |
Energy at 298.15K | -1794.925322 |
HF Energy | -1794.197416 |
Nuclear repulsion energy | 463.319798 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1343 | 1277 | 148.86 | |||
2 | A1 | 478 | 454 | 24.77 | |||
3 | A1 | 281 | 267 | 3.84 | |||
4 | E | 590 | 560 | 280.96 | |||
4 | E | 590 | 560 | 280.96 | |||
5 | E | 338 | 321 | 10.29 | |||
5 | E | 338 | 321 | 10.29 | |||
6 | E | 199 | 189 | 0.00 | |||
6 | E | 199 | 189 | 0.00 |
A | B | C |
---|---|---|
0.06591 | 0.06591 | 0.04832 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.425 |
O2 | 0.000 | 0.000 | 1.890 |
Cl3 | 0.000 | 1.824 | -0.422 |
Cl4 | 1.579 | -0.912 | -0.422 |
Cl5 | -1.579 | -0.912 | -0.422 |
P1 | O2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
P1 | 1.4648 | 2.0107 | 2.0108 | 2.0108 | O2 | 1.4648 | 2.9444 | 2.9444 | 2.9444 | Cl3 | 2.0107 | 2.9444 | 3.1589 | 3.1589 | Cl4 | 2.0108 | 2.9444 | 3.1589 | 3.1589 | Cl5 | 2.0108 | 2.9444 | 3.1589 | 3.1589 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 114.904 | O2 | P1 | Cl4 | 114.904 | |
O2 | P1 | Cl5 | 114.904 | Cl3 | P1 | Cl4 | 103.533 | |
Cl3 | P1 | Cl5 | 103.533 | Cl4 | P1 | Cl5 | 103.533 |
Electronic state