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/6-31G*

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/6-31G*
 hartrees
Energy at 0K-312.254626
Energy at 298.15K 
HF Energy-311.611554
Nuclear repulsion energy118.915600
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/6-31G*
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 2031 1918 412.19      
2 A1 994 939 52.51      
3 A1 578 546 5.83      
4 B1 776 733 40.66      
5 B2 1332 1258 400.12      
6 B2 623 589 10.81      

Unscaled Zero Point Vibrational Energy (zpe) 3167.3 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2990.9 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 CCSD/6-31G*
ABC
0.38860 0.38632 0.19373

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.324
C2 0.000 0.000 0.143
F3 0.000 1.069 -0.636
F4 0.000 -1.069 -0.636

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18112.23252.2325
C21.18111.32241.3224
F32.23251.32242.1370
F42.23251.32242.1370

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 126.098 O1 C2 F4 126.098
F3 C2 F4 107.804
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability