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

using model chemistry: QCISD(T)=FULL/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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-312.697533
Energy at 298.15K 
HF Energy-311.737109
Nuclear repulsion energy119.853551
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-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 1987 1902        
2 A1 986 943        
3 A1 592 566        
4 B1 793 759        
5 B2 1293 1238        
6 B2 630 603        

Unscaled Zero Point Vibrational Energy (zpe) 3140.4 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 3005.1 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-pVTZ
ABC
0.39499 0.39222 0.19680

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/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 0.141
F3 0.000 1.060 -0.631
F4 0.000 -1.060 -0.631

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17352.21542.2154
C21.17351.31121.3112
F32.21541.31122.1196
F42.21541.31122.1196

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 126.071 O1 C2 F4 126.071
F3 C2 F4 107.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability