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

using model chemistry: QCISD(T)/daug-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 QCISD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-312.671547
Energy at 298.15K 
HF Energy-311.740791
Nuclear repulsion energy119.409395
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)/daug-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 1956 1956        
2 A1 970 970        
3 A1 581 581        
4 B1 774 774        
5 B2 1261 1261        
6 B2 617 617        

Unscaled Zero Point Vibrational Energy (zpe) 3079.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3079.5 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 QCISD(T)/daug-cc-pVTZ
ABC
0.39287 0.38857 0.19536

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.320
C2 0.000 0.000 0.143
F3 0.000 1.063 -0.634
F4 0.000 -1.063 -0.634

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17712.22462.2246
C21.17711.31661.3166
F32.22461.31662.1253
F42.22461.31662.1253

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 126.184 O1 C2 F4 126.184
F3 C2 F4 107.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability