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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-312.624322
Energy at 298.15K 
HF Energy-311.742032
Nuclear repulsion energy120.303137
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 CCD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2026 1939 481.39      
2 A1 1009 966 61.72      
3 A1 596 570 5.83      
4 B1 806 772 39.37      
5 B2 1319 1262 415.33      
6 B2 639 611 9.17      

Unscaled Zero Point Vibrational Energy (zpe) 3197.5 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3060.0 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 CCD/aug-cc-pVTZ
ABC
0.39766 0.39546 0.19828

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.309
C2 0.000 0.000 0.140
F3 0.000 1.056 -0.629
F4 0.000 -1.056 -0.629

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16842.20672.2067
C21.16841.30661.3066
F32.20671.30662.1125
F42.20671.30662.1125

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 126.058 O1 C2 F4 126.058
F3 C2 F4 107.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability