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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-312.247487
Energy at 298.15K 
HF Energy-311.612104
Nuclear repulsion energy119.116426
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 CCD/6-31G*
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 2055 1945 420.74      
2 A1 1003 949 55.13      
3 A1 581 550 5.88      
4 B1 783 741 41.95      
5 B2 1343 1272 405.22      
6 B2 629 595 11.17      

Unscaled Zero Point Vibrational Energy (zpe) 3197.1 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3026.0 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 CCD/6-31G*
ABC
0.38954 0.38795 0.19437

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.321
C2 0.000 0.000 0.143
F3 0.000 1.067 -0.635
F4 0.000 -1.067 -0.635

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17852.22822.2282
C21.17851.32041.3204
F32.22821.32042.1344
F42.22821.32042.1344

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 126.075 O1 C2 F4 126.075
F3 C2 F4 107.851
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability