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

using model chemistry: CID/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 CID/aug-cc-pCVTZ
 hartrees
Energy at 0K-312.533107
Energy at 298.15K 
HF Energy-311.744721
Nuclear repulsion energy121.417975
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 CID/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 2088 2088 546.44      
2 A1 1055 1055 60.15      
3 A1 618 618 6.13      
4 B1 846 846 48.41      
5 B2 1377 1377 440.38      
6 B2 663 663 11.16      

Unscaled Zero Point Vibrational Energy (zpe) 3322.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3322.8 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 CID/aug-cc-pCVTZ
ABC
0.40467 0.40322 0.20197

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.297
C2 0.000 0.000 0.138
F3 0.000 1.047 -0.622
F4 0.000 -1.047 -0.622

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.15922.18602.1860
C21.15921.29361.2936
F32.18601.29362.0941
F42.18601.29362.0941

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 125.962 O1 C2 F4 125.962
F3 C2 F4 108.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability