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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-274.122335
Energy at 298.15K-274.123126
Nuclear repulsion energy72.899209
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=FULL/aug-cc-pVDZ
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 925 897 8.60      
2 A1 460 446 0.31      
3 B2 843 817 63.62      

Unscaled Zero Point Vibrational Energy (zpe) 1114.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1080.0 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=FULL/aug-cc-pVDZ
ABC
1.89153 0.36046 0.30276

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.616
F2 0.000 1.109 -0.274
F3 0.000 -1.109 -0.274

Atom - Atom Distances (Å)
  O1 F2 F3
O11.42221.4222
F21.42222.2188
F31.42222.2188

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 102.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability