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 | -1794.774431 |
Energy at 298.15K | -1794.776397 |
HF Energy | -1794.088177 |
Nuclear repulsion energy | 462.836012 |
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 | 1319 | 1244 | 130.45 | |||
2 | A1 | 493 | 465 | 23.36 | |||
3 | A1 | 279 | 264 | 4.11 | |||
4 | E | 614 | 579 | 259.08 | |||
4 | E | 614 | 579 | 259.08 | |||
5 | E | 336 | 317 | 12.52 | |||
5 | E | 336 | 317 | 12.52 | |||
6 | E | 191 | 180 | 0.02 | |||
6 | E | 191 | 180 | 0.02 |
A | B | C |
---|---|---|
0.06575 | 0.06575 | 0.04836 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.424 |
O2 | 0.000 | 0.000 | 1.901 |
Cl3 | 0.000 | 1.823 | -0.423 |
Cl4 | 1.579 | -0.911 | -0.423 |
Cl5 | -1.579 | -0.911 | -0.423 |
P1 | O2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
P1 | 1.4771 | 2.0098 | 2.0098 | 2.0098 | O2 | 1.4771 | 2.9533 | 2.9533 | 2.9533 | Cl3 | 2.0098 | 2.9533 | 3.1572 | 3.1572 | Cl4 | 2.0098 | 2.9533 | 3.1572 | 3.1572 | Cl5 | 2.0098 | 2.9533 | 3.1572 | 3.1572 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 114.910 | O2 | P1 | Cl4 | 114.910 | |
O2 | P1 | Cl5 | 114.910 | Cl3 | P1 | Cl4 | 103.527 | |
Cl3 | P1 | Cl5 | 103.527 | Cl4 | P1 | Cl5 | 103.527 |