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 |
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hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | -0.036026 |
Nuclear repulsion energy | 21.526359 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3477 | 3315 | 52.78 | |||
2 | A' | 1612 | 1537 | 19.24 | |||
3 | A' | 1185 | 1130 | 0.73 |
A | B | C |
---|---|---|
20.52719 | 0.98007 | 0.93541 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.067 | 0.667 | 0.000 |
H2 | -0.876 | 0.900 | 0.000 |
F3 | 0.067 | -0.700 | 0.000 |
O1 | H2 | F3 | |
---|---|---|---|
O1 | 0.9713 | 1.3667 | H2 | 0.9713 | 1.8570 | F3 | 1.3667 | 1.8570 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | F3 | 103.888 |
Electronic state