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: CCD/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pCVTZ
 hartrees
Energy at 0K-312.637805
Energy at 298.15K 
HF Energy-311.743191
Nuclear repulsion energy120.343438
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 CCD/aug-cc-pCVTZ
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 2026 2026 481.86      
2 A1 1009 1009 61.69      
3 A1 597 597 5.76      
4 B1 807 807 39.46      
5 B2 1319 1319 415.71      
6 B2 639 639 9.09      

Unscaled Zero Point Vibrational Energy (zpe) 3198.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3198.7 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 CCD/aug-cc-pCVTZ
ABC
0.39778 0.39586 0.19841

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.308
C2 0.000 0.000 0.140
F3 0.000 1.056 -0.628
F4 0.000 -1.056 -0.628

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16792.20582.2058
C21.16791.30621.3062
F32.20581.30622.1122
F42.20581.30622.1122

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 126.047 O1 C2 F4 126.047
F3 C2 F4 107.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability