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

using model chemistry: CISD/Sadlej_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 CISD/Sadlej_pVTZ
 hartrees
Energy at 0K-312.334087
Energy at 298.15K 
HF Energy-311.716662
Nuclear repulsion energy120.475129
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 CISD/Sadlej_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 2072 2072 529.63      
2 A1 1030 1030 60.49      
3 A1 606 606 5.92      
4 B1 829 829 44.64      
5 B2 1346 1346 434.94      
6 B2 647 647 10.53      

Unscaled Zero Point Vibrational Energy (zpe) 3265.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3265.1 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 CISD/Sadlej_pVTZ
ABC
0.39910 0.39637 0.19887

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.308
C2 0.000 0.000 0.138
F3 0.000 1.054 -0.627
F4 0.000 -1.054 -0.627

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16962.20402.2040
C21.16961.30311.3031
F32.20401.30312.1087
F42.20401.30312.1087

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 125.994 O1 C2 F4 125.994
F3 C2 F4 108.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability