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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-273.853268
Energy at 298.15K-273.853910
HF Energy-273.452589
Nuclear repulsion energy68.221505
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/LANL2DZ
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 792 763 6.60      
2 A1 374 361 0.63      
3 B2 779 751 20.70      

Unscaled Zero Point Vibrational Energy (zpe) 972.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 936.8 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/LANL2DZ
ABC
1.64894 0.31628 0.26537

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.660
F2 0.000 1.184 -0.293
F3 0.000 -1.184 -0.293

Atom - Atom Distances (Å)
  O1 F2 F3
O11.52021.5202
F21.52022.3688
F31.52022.3688

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 102.357
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability