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

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-312.474369
Energy at 298.15K 
HF Energy-311.637685
Nuclear repulsion energy120.773616
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 CCSD=FULL/6-31G(2df,p)
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 2054 1934 416.99      
2 A1 1032 972 47.17      
3 A1 604 569 5.67      
4 B1 866 816 37.65      
5 B2 1372 1292 371.01      
6 B2 649 611 11.14      

Unscaled Zero Point Vibrational Energy (zpe) 3288.8 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3096.7 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 CCSD=FULL/6-31G(2df,p)
ABC
0.40159 0.39791 0.19987

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.306
C2 0.000 0.000 0.137
F3 0.000 1.051 -0.626
F4 0.000 -1.051 -0.626

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16872.19922.1992
C21.16871.29891.2989
F32.19921.29892.1022
F42.19921.29892.1022

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 125.980 O1 C2 F4 125.980
F3 C2 F4 108.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability