return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD=FULL/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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-312.703656
Energy at 298.15K 
HF Energy-311.733733
Nuclear repulsion energy120.616765
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=FULL/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 2022 2022 480.62      
2 A1 1011 1011 60.79      
3 A1 599 599 5.78      
4 B1 811 811 40.90      
5 B2 1315 1315 415.90      
6 B2 639 639 9.16      

Unscaled Zero Point Vibrational Energy (zpe) 3198.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3198.5 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 CCSD=FULL/6-311+G(3df,2p)
ABC
0.39973 0.39755 0.19932

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.306
C2 0.000 0.000 0.139
F3 0.000 1.054 -0.627
F4 0.000 -1.054 -0.627

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16652.20102.2010
C21.16651.30251.3025
F32.20101.30252.1070
F42.20101.30252.1070

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 126.020 O1 C2 F4 126.020
F3 C2 F4 107.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability