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

using model chemistry: CCSD=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-312.395944
Energy at 298.15K 
HF Energy-311.654673
Nuclear repulsion energy118.781206
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/daug-cc-pVDZ
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 1979 1979 455.11      
2 A1 963 963 62.18      
3 A1 572 572 5.36      
4 B1 787 787 35.85      
5 B2 1258 1258 410.15      
6 B2 618 618 7.49      

Unscaled Zero Point Vibrational Energy (zpe) 3088.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3088.1 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 CCSD=FULL/daug-cc-pVDZ
ABC
0.38736 0.38571 0.19327

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVDZ

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 0.145
F3 0.000 1.070 -0.637
F4 0.000 -1.070 -0.637

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17952.23452.2345
C21.17951.32551.3255
F32.23451.32552.1404
F42.23451.32552.1404

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 126.157 O1 C2 F4 126.157
F3 C2 F4 107.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability