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

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-310.357273
Energy at 298.15K 
HF Energy-309.899774
Nuclear repulsion energy116.228456
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 QCISD/3-21G*
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 1919 1844 272.04      
2 A1 940 903 31.68      
3 A1 551 529 7.63      
4 B1 724 696 43.02      
5 B2 1308 1257 318.51      
6 B2 617 593 13.59      

Unscaled Zero Point Vibrational Energy (zpe) 3029.4 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2911.6 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 QCISD/3-21G*
ABC
0.37260 0.36718 0.18494

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.347
C2 0.000 0.000 0.149
F3 0.000 1.099 -0.648
F4 0.000 -1.099 -0.648

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.19872.27832.2783
C21.19871.35771.3577
F32.27831.35772.1984
F42.27831.35772.1984

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 125.941 O1 C2 F4 125.941
F3 C2 F4 108.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability