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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-274.147943
Energy at 298.15K-274.148755
HF Energy-273.520053
Nuclear repulsion energy73.699293
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 MP2/6-311G*
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 940 894 10.85      
2 A1 481 457 0.93      
3 B2 866 823 52.14      

Unscaled Zero Point Vibrational Energy (zpe) 1143.5 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1086.7 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 MP2/6-311G*
ABC
1.97734 0.36512 0.30821

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.583
F2 0.000 1.103 -0.259
F3 0.000 -1.103 -0.259

Atom - Atom Distances (Å)
  O1 F2 F3
O11.38751.3875
F21.38752.2058
F31.38752.2058

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 105.290
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability