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All results from a given calculation for CF2O (Carbonic difluoride)

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-312.609544
Energy at 298.15K 
HF Energy-311.733306
Nuclear repulsion energy120.398887
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 CCSD/6-311+G(3df,2p)
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 2015 1901 477.41      
2 A1 1005 948 60.79      
3 A1 596 562 5.76      
4 B1 805 759 40.62      
5 B2 1308 1233 415.15      
6 B2 636 600 8.97      

Unscaled Zero Point Vibrational Energy (zpe) 3182.5 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 3001.4 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 CCSD/6-311+G(3df,2p)
ABC
0.39842 0.39599 0.19860

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.308
C2 0.000 0.000 0.140
F3 0.000 1.055 -0.628
F4 0.000 -1.055 -0.628

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16822.20512.2051
C21.16821.30521.3052
F32.20511.30522.1105
F42.20511.30522.1105

picture of Carbonic difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 F3 126.048 O1 C2 F4 126.048
F3 C2 F4 107.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability