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 | -875.826437 |
Energy at 298.15K | -875.827380 |
HF Energy | -875.211090 |
Nuclear repulsion energy | 132.995194 |
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' | 1244 | 1180 | 70.23 | |||
2 | A' | 510 | 483 | 183.42 | |||
3 | A' | 307 | 291 | 4.31 |
A | B | C |
---|---|---|
1.09548 | 0.14985 | 0.13182 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.825 | 0.000 |
O2 | 1.474 | 0.837 | 0.000 |
Cl3 | -0.694 | -1.122 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4743 | 2.0666 | O2 | 1.4743 | 2.9221 | Cl3 | 2.0666 | 2.9221 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 110.095 |