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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-312.642736
Energy at 298.15K 
HF Energy-311.731928
Nuclear repulsion energy119.825270
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)/6-311+G(3df,2p)
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 1971 1945        
2 A1 979 967        
3 A1 584 577        
4 B1 784 774        
5 B2 1271 1255        
6 B2 622 614        

Unscaled Zero Point Vibrational Energy (zpe) 3106.0 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 3065.3 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)/6-311+G(3df,2p)
ABC
0.39513 0.39175 0.19671

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.315
C2 0.000 0.000 0.141
F3 0.000 1.060 -0.632
F4 0.000 -1.060 -0.632

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17382.21632.2163
C21.17381.31151.3115
F32.21631.31152.1193
F42.21631.31152.1193

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 126.105 O1 C2 F4 126.105
F3 C2 F4 107.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability