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 | -800.422550 |
Energy at 298.15K | -800.422802 |
HF Energy | -800.197402 |
Nuclear repulsion energy | 65.860942 |
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 | 543 | 517 | 72.42 |
B |
---|
0.24449 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | -1.088 |
Cl2 | 0.000 | 0.000 | 0.960 |
P1 | Cl2 | |
---|---|---|
P1 | 2.0489 | Cl2 | 2.0489 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -800.372610 |
Energy at 298.15K | -800.372874 |
Nuclear repulsion energy | 66.401797 |
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 | 561 | 534 | 73.44 |
B |
---|
0.24852 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | -1.080 |
Cl2 | 0.000 | 0.000 | 0.953 |
P1 | Cl2 | |
---|---|---|
P1 | 2.0322 | Cl2 | 2.0322 |
Electronic state