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 | -1795.213528 |
Energy at 298.15K | -1795.215506 |
HF Energy | -1794.197468 |
Nuclear repulsion energy | 463.521801 |
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 | 1344 | 1273 | 148.68 | |||
2 | A1 | 479 | 454 | 24.55 | |||
3 | A1 | 281 | 266 | 3.80 | |||
4 | E | 591 | 560 | 280.43 | |||
4 | E | 591 | 560 | 280.43 | |||
5 | E | 338 | 320 | 10.44 | |||
5 | E | 338 | 320 | 10.44 | |||
6 | E | 200 | 189 | 0.00 | |||
6 | E | 200 | 189 | 0.00 |
A | B | C |
---|---|---|
0.06596 | 0.06596 | 0.04837 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.427 |
O2 | 0.000 | 0.000 | 1.888 |
Cl3 | 0.000 | 1.823 | -0.422 |
Cl4 | 1.579 | -0.911 | -0.422 |
Cl5 | -1.579 | -0.911 | -0.422 |
P1 | O2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
P1 | 1.4613 | 2.0104 | 2.0104 | 2.0104 | O2 | 1.4613 | 2.9422 | 2.9422 | 2.9422 | Cl3 | 2.0104 | 2.9422 | 3.1570 | 3.1570 | Cl4 | 2.0104 | 2.9422 | 3.1570 | 3.1570 | Cl5 | 2.0104 | 2.9422 | 3.1570 | 3.1570 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 114.956 | O2 | P1 | Cl4 | 114.956 | |
O2 | P1 | Cl5 | 114.956 | Cl3 | P1 | Cl4 | 103.472 | |
Cl3 | P1 | Cl5 | 103.472 | Cl4 | P1 | Cl5 | 103.472 |
Electronic state