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

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-312.413915
Energy at 298.15K 
HF Energy-311.650555
Nuclear repulsion energy118.116441
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(T)=FULL/aug-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 1936 1880        
2 A1 935 908        
3 A1 560 544        
4 B1 763 741        
5 B2 1219 1184        
6 B2 600 583        

Unscaled Zero Point Vibrational Energy (zpe) 3006.1 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 2919.5 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(T)=FULL/aug-cc-pVDZ
ABC
0.38397 0.38055 0.19113

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.333
C2 0.000 0.000 0.148
F3 0.000 1.075 -0.642
F4 0.000 -1.075 -0.642

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18492.24822.2482
C21.18491.33381.3338
F32.24821.33382.1499
F42.24821.33382.1499

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 126.301 O1 C2 F4 126.301
F3 C2 F4 107.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability