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 | -440.402882 |
Energy at 298.15K | -440.403214 |
HF Energy | -440.143919 |
Nuclear repulsion energy | 44.021384 |
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 | 865 | 816 |
B |
---|
0.54369 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.609 |
F2 | 0.000 | 0.000 | -1.014 |
P1 | F2 | |
---|---|---|
P1 | 1.6227 | F2 | 1.6227 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -440.350751 |
Energy at 298.15K | -440.351086 |
Nuclear repulsion energy | 44.165580 |
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 | 877 | 828 | 100.82 |
B |
---|
0.54716 |
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 | -1.011 |
P1 | F2 | |
---|---|---|
P1 | 1.6175 | F2 | 1.6175 |
Electronic state