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 | C*V | 3Σ |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -800.425919 |
Energy at 298.15K | -800.426168 |
HF Energy | -800.197398 |
Nuclear repulsion energy | 65.823451 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 539 | 514 |
B |
---|
0.24418 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | -1.089 |
Cl2 | 0.000 | 0.000 | 0.961 |
P1 | Cl2 | |
---|---|---|
P1 | 2.0502 | Cl2 | 2.0502 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -800.375316 |
Energy at 298.15K | -800.375583 |
Nuclear repulsion energy | 66.487689 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 566 | 540 |
B |
---|
0.24919 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | -1.078 |
Cl2 | 0.000 | 0.000 | 0.951 |
P1 | Cl2 | |
---|---|---|
P1 | 2.0294 | Cl2 | 2.0294 |
Electronic state