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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-274.016525
Energy at 298.15K-274.017368
HF Energy-273.457254
Nuclear repulsion energy73.464599
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 MP3=FULL/6-31+G**
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 1002 933 9.47      
2 A1 480 447 0.83      
3 B2 949 884 44.31      

Unscaled Zero Point Vibrational Energy (zpe) 1215.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1132.2 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 MP3=FULL/6-31+G**
ABC
1.92810 0.36553 0.30727

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.594
F2 0.000 1.102 -0.264
F3 0.000 -1.102 -0.264

Atom - Atom Distances (Å)
  O1 F2 F3
O11.39651.3965
F21.39652.2046
F31.39652.2046

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 104.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability