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

using model chemistry: CID/daug-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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-312.523756
Energy at 298.15K 
HF Energy-311.744526
Nuclear repulsion energy121.378103
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 CID/daug-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 2089 2089 545.78      
2 A1 1055 1055 59.95      
3 A1 619 619 6.11      
4 B1 844 844 48.08      
5 B2 1376 1376 439.66      
6 B2 662 662 11.28      

Unscaled Zero Point Vibrational Energy (zpe) 3322.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3322.1 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 CID/daug-cc-pVTZ
ABC
0.40472 0.40267 0.20185

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.298
C2 0.000 0.000 0.138
F3 0.000 1.047 -0.623
F4 0.000 -1.047 -0.623

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.15972.18712.1871
C21.15971.29401.2940
F32.18711.29402.0940
F42.18711.29402.0940

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 125.993 O1 C2 F4 125.993
F3 C2 F4 108.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability