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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-312.739065
Energy at 298.15K 
HF Energy-311.732272
Nuclear repulsion energy119.959295
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/6-311+G(3df,2p)
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 1975 1975        
2 A1 980 980        
3 A1 586 586        
4 B1 787 787        
5 B2 1272 1272        
6 B2 623 623        

Unscaled Zero Point Vibrational Energy (zpe) 3111.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3111.2 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/6-311+G(3df,2p)
ABC
0.39599 0.39264 0.19715

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.314
C2 0.000 0.000 0.141
F3 0.000 1.058 -0.631
F4 0.000 -1.058 -0.631

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17252.21382.2138
C21.17251.31001.3100
F32.21381.31002.1170
F42.21381.31002.1170

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 126.101 O1 C2 F4 126.101
F3 C2 F4 107.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability