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

using model chemistry: QCISD/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/daug-cc-pVTZ
 hartrees
Energy at 0K-312.638475
Energy at 298.15K 
HF Energy-311.742184
Nuclear repulsion energy119.945851
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/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 1992 1992 465.51      
2 A1 993 993 58.66      
3 A1 591 591 5.69      
4 B1 793 793 37.54      
5 B2 1295 1295 410.31      
6 B2 629 629 8.52      

Unscaled Zero Point Vibrational Energy (zpe) 3147.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3147.0 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 QCISD/daug-cc-pVTZ
ABC
0.39599 0.39249 0.19712

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.314
C2 0.000 0.000 0.142
F3 0.000 1.058 -0.631
F4 0.000 -1.058 -0.631

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17222.21412.2141
C21.17221.31041.3104
F32.21411.31042.1170
F42.21411.31042.1170

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 126.125 O1 C2 F4 126.125
F3 C2 F4 107.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability