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

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-312.463505
Energy at 298.15K 
HF Energy-311.733638
Nuclear repulsion energy119.848299
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/TZVP
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 2017 1925 483.09      
2 A1 997 951 67.93      
3 A1 597 569 7.10      
4 B1 783 747 43.52      
5 B2 1298 1239 449.29      
6 B2 635 607 9.66      

Unscaled Zero Point Vibrational Energy (zpe) 3163.1 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3018.9 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/TZVP
ABC
0.39363 0.39338 0.19675

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.312
C2 0.000 0.000 0.141
F3 0.000 1.062 -0.630
F4 0.000 -1.062 -0.630

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17092.21372.2137
C21.17091.31241.3124
F32.21371.31242.1233
F42.21371.31242.1233

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 126.011 O1 C2 F4 126.011
F3 C2 F4 107.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability