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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-274.151025
Energy at 298.15K-274.151864
HF Energy-273.463554
Nuclear repulsion energy74.137496
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(2df,p)
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 983 928 7.42      
2 A1 485 458 0.43      
3 B2 919 868 50.07      

Unscaled Zero Point Vibrational Energy (zpe) 1193.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1127.4 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(2df,p)
ABC
1.97311 0.37153 0.31266

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.589
F2 0.000 1.093 -0.262
F3 0.000 -1.093 -0.262

Atom - Atom Distances (Å)
  O1 F2 F3
O11.38431.3843
F21.38432.1851
F31.38432.1851

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 104.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability