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All results from a given calculation for F2O (Difluorine monoxide)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-273.789588
Energy at 298.15K-273.790233
HF Energy-273.368965
Nuclear repulsion energy68.266437
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 799 765 5.26      
2 A1 368 352 0.71      
3 B2 792 758 15.58      

Unscaled Zero Point Vibrational Energy (zpe) 979.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 937.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G
ABC
1.62464 0.31880 0.26650

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.665
F2 0.000 1.180 -0.295
F3 0.000 -1.180 -0.295

Atom - Atom Distances (Å)
  O1 F2 F3
O11.52101.5210
F21.52102.3594
F31.52102.3594

picture of Difluorine monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 O1 F3 101.718
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability