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

using model chemistry: CID/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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-312.500748
Energy at 298.15K 
HF Energy-311.735170
Nuclear repulsion energy121.654740
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 CID/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 2096 1937 550.24      
2 A1 1058 978 60.90      
3 A1 620 573 6.15      
4 B1 851 786 50.68      
5 B2 1377 1272 441.89      
6 B2 665 614 11.41      

Unscaled Zero Point Vibrational Energy (zpe) 3333.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3079.9 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 CID/6-311+G(3df,2p)
ABC
0.40617 0.40488 0.20276

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.294
C2 0.000 0.000 0.137
F3 0.000 1.045 -0.621
F4 0.000 -1.045 -0.621

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.15762.18172.1817
C21.15761.29071.2907
F32.18171.29072.0903
F42.18171.29072.0903

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 125.931 O1 C2 F4 125.931
F3 C2 F4 108.137
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability