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

using model chemistry: CCSD=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-312.663590
Energy at 298.15K 
HF Energy-311.738478
Nuclear repulsion energy120.487988
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=FULL/cc-pVTZ
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 2034 1928 460.85      
2 A1 1015 962 57.94      
3 A1 603 572 5.88      
4 B1 815 773 40.11      
5 B2 1333 1264 414.65      
6 B2 645 612 9.13      

Unscaled Zero Point Vibrational Energy (zpe) 3222.6 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 3055.4 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=FULL/cc-pVTZ
ABC
0.39848 0.39706 0.19889

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.307
C2 0.000 0.000 0.139
F3 0.000 1.055 -0.627
F4 0.000 -1.055 -0.627

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16742.20282.2028
C21.16741.30401.3040
F32.20281.30402.1103
F42.20281.30402.1103

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 125.987 O1 C2 F4 125.987
F3 C2 F4 108.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability