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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 3Σ |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -21.068562 |
Energy at 298.15K | -21.068771 |
HF Energy | -21.001903 |
Nuclear repulsion energy | 8.285051 |
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 | 478 | 467 | 85.84 |
B |
---|
0.20537 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | -1.304 |
Cl2 | 0.000 | 0.000 | 0.931 |
P1 | Cl2 | |
---|---|---|
P1 | 2.2355 | Cl2 | 2.2355 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -21.010552 |
Energy at 298.15K | -21.010751 |
Nuclear repulsion energy | 8.348520 |
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 | 466 | 454 | 60.64 |
B |
---|
0.20853 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | -1.179 |
Cl2 | 0.000 | 0.000 | 1.040 |
P1 | Cl2 | |
---|---|---|
P1 | 2.2185 | Cl2 | 2.2185 |
Electronic state