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 | 1Δ |
hartrees | |
---|---|
Energy at 0K | -440.971216 |
Energy at 298.15K | -440.967838 |
Nuclear repulsion energy | 44.801566 |
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 | 916 | 863 | 139.47 |
B |
---|
0.54598 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.607 |
F2 | 0.000 | 0.000 | -1.012 |
P1 | F2 | |
---|---|---|
P1 | 1.6193 | F2 | 1.6193 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -440.929742 |
Energy at 298.15K | -440.930111 |
Nuclear repulsion energy | 44.998062 |
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 | 930 | 876 | 138.33 |
B |
---|
0.54973 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.605 |
F2 | 0.000 | 0.000 | -1.009 |
P1 | F2 | |
---|---|---|
P1 | 1.6137 | F2 | 1.6137 |
Electronic state