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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-312.692996
Energy at 298.15K 
HF Energy-311.742371
Nuclear repulsion energy120.487784
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/aug-cc-pVTZ
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 1923 476.70      
2 A1 1008 958 61.21      
3 A1 597 568 5.86      
4 B1 809 769 38.78      
5 B2 1308 1243 413.74      
6 B2 634 603 9.32      

Unscaled Zero Point Vibrational Energy (zpe) 3188.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3032.3 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=FULL/aug-cc-pVTZ
ABC
0.39924 0.39635 0.19889

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.307
C2 0.000 0.000 0.141
F3 0.000 1.054 -0.628
F4 0.000 -1.054 -0.628

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16652.20372.2037
C21.16651.30471.3047
F32.20371.30472.1083
F42.20371.30472.1083

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 126.101 O1 C2 F4 126.101
F3 C2 F4 107.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability