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

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-312.286063
Energy at 298.15K 
HF Energy-311.610391
Nuclear repulsion energy118.535247
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 QCISD(T)=FULL/6-31G*
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 1993 1993        
2 A1 973 973        
3 A1 571 571        
4 B1 762 762        
5 B2 1304 1304        
6 B2 612 612        

Unscaled Zero Point Vibrational Energy (zpe) 3107.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3107.0 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 QCISD(T)=FULL/6-31G*
ABC
0.38687 0.38315 0.19250

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.329
C2 0.000 0.000 0.144
F3 0.000 1.071 -0.639
F4 0.000 -1.071 -0.639

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18562.24072.2407
C21.18561.32641.3264
F32.24071.32642.1418
F42.24071.32642.1418

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 126.160 O1 C2 F4 126.160
F3 C2 F4 107.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability