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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-312.340857
Energy at 298.15K 
HF Energy-311.631024
Nuclear repulsion energy118.805231
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(T)=FULL/cc-pVDZ
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 1991 1909        
2 A1 965 926        
3 A1 581 557        
4 B1 776 744        
5 B2 1293 1240        
6 B2 619 593        

Unscaled Zero Point Vibrational Energy (zpe) 3111.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2984.2 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(T)=FULL/cc-pVDZ
ABC
0.38824 0.38525 0.19337

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.326
C2 0.000 0.000 0.143
F3 0.000 1.069 -0.637
F4 0.000 -1.069 -0.637

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18262.23512.2351
C21.18261.32351.3235
F32.23511.32352.1380
F42.23511.32352.1380

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 126.127 O1 C2 F4 126.127
F3 C2 F4 107.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability