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

using model chemistry: MP4=FULL/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-312.907736
Energy at 298.15K 
HF Energy-311.740032
Nuclear repulsion energy119.126710
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 MP4=FULL/aug-cc-pCVTZ
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 1920 1920        
2 A1 946 946        
3 A1 575 575        
4 B1 765 765        
5 B2 1231 1231        
6 B2 609 609        

Unscaled Zero Point Vibrational Energy (zpe) 3023.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3023.0 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 MP4=FULL/aug-cc-pCVTZ
ABC
0.39155 0.38625 0.19444

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.324
C2 0.000 0.000 0.144
F3 0.000 1.064 -0.636
F4 0.000 -1.064 -0.636

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17992.23062.2306
C21.17991.31981.3198
F32.23061.31982.1289
F42.23061.31982.1289

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 126.244 O1 C2 F4 126.244
F3 C2 F4 107.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability