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

using model chemistry: CISD/daug-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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-312.527644
Energy at 298.15K 
HF Energy-311.744447
Nuclear repulsion energy121.299825
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 CISD/daug-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 2083 2083 542.34      
2 A1 1052 1052 59.59      
3 A1 617 617 6.10      
4 B1 842 842 47.59      
5 B2 1371 1371 438.96      
6 B2 660 660 11.14      

Unscaled Zero Point Vibrational Energy (zpe) 3312.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3312.3 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 CISD/daug-cc-pVTZ
ABC
0.40429 0.40206 0.20159

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.299
C2 0.000 0.000 0.138
F3 0.000 1.048 -0.623
F4 0.000 -1.048 -0.623

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16042.18862.1886
C21.16041.29491.2949
F32.18861.29492.0951
F42.18861.29492.0951

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 126.004 O1 C2 F4 126.004
F3 C2 F4 107.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability