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

using model chemistry: CID/cc-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 CID/cc-pVTZ
 hartrees
Energy at 0K-312.503129
Energy at 298.15K 
HF Energy-311.739738
Nuclear repulsion energy121.414931
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 CID/cc-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 2101 1946 534.03      
2 A1 1059 981 58.68      
3 A1 622 576 6.37      
4 B1 850 788 50.23      
5 B2 1391 1288 444.79      
6 B2 666 617 11.39      

Unscaled Zero Point Vibrational Energy (zpe) 3344.2 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 3098.4 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 CID/cc-pVTZ
ABC
0.40457 0.40328 0.20196

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.297
C2 0.000 0.000 0.137
F3 0.000 1.047 -0.622
F4 0.000 -1.047 -0.622

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.15972.18602.1860
C21.15971.29341.2934
F32.18601.29342.0944
F42.18601.29342.0944

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 125.940 O1 C2 F4 125.940
F3 C2 F4 108.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability