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

using model chemistry: CCSD=FULL/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-312.826585
Energy at 298.15K 
HF Energy-311.763814
Nuclear repulsion energy120.702851
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/cc-pVQZ
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 2028 2028 472.22      
2 A1 1013 1013 60.03      
3 A1 603 603 5.75      
4 B1 812 812 40.75      
5 B2 1324 1324 414.94      
6 B2 643 643 8.97      

Unscaled Zero Point Vibrational Energy (zpe) 3211.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3211.3 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/cc-pVQZ
ABC
0.39975 0.39861 0.19959

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.304
C2 0.000 0.000 0.139
F3 0.000 1.053 -0.626
F4 0.000 -1.053 -0.626

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16492.19872.1987
C21.16491.30201.3020
F32.19871.30202.1070
F42.19871.30202.1070

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 125.986 O1 C2 F4 125.986
F3 C2 F4 108.027
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability