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 | -1795.236320 |
Energy at 298.15K | -1795.238295 |
HF Energy | -1794.280620 |
Nuclear repulsion energy | 466.788831 |
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 | 1335 | 1271 | 127.26 | |||
2 | A1 | 496 | 472 | 16.42 | |||
3 | A1 | 271 | 258 | 1.24 | |||
4 | E | 604 | 575 | 239.28 | |||
4 | E | 604 | 575 | 239.28 | |||
5 | E | 337 | 320 | 11.42 | |||
5 | E | 337 | 320 | 11.42 | |||
6 | E | 192 | 183 | 0.07 | |||
6 | E | 192 | 183 | 0.07 |
A | B | C |
---|---|---|
0.06687 | 0.06687 | 0.04917 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.426 |
O2 | 0.000 | 0.000 | 1.888 |
Cl3 | 0.000 | 1.811 | -0.421 |
Cl4 | 1.568 | -0.905 | -0.421 |
Cl5 | -1.568 | -0.905 | -0.421 |
P1 | O2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
P1 | 1.4622 | 1.9990 | 1.9990 | 1.9990 | O2 | 1.4622 | 2.9345 | 2.9345 | 2.9345 | Cl3 | 1.9990 | 2.9345 | 3.1360 | 3.1360 | Cl4 | 1.9990 | 2.9345 | 3.1360 | 3.1360 | Cl5 | 1.9990 | 2.9345 | 3.1360 | 3.1360 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 115.076 | O2 | P1 | Cl4 | 115.076 | |
O2 | P1 | Cl5 | 115.076 | Cl3 | P1 | Cl4 | 103.330 | |
Cl3 | P1 | Cl5 | 103.330 | Cl4 | P1 | Cl5 | 103.330 |