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

using model chemistry: CID/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-312.293917
Energy at 298.15K 
HF Energy-311.657268
Nuclear repulsion energy120.036044
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/daug-cc-pVDZ
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 2060 2060 524.36      
2 A1 1014 1014 62.59      
3 A1 595 595 5.79      
4 B1 830 830 44.86      
5 B2 1321 1321 436.05      
6 B2 645 645 9.81      

Unscaled Zero Point Vibrational Energy (zpe) 3232.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3232.2 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/daug-cc-pVDZ
ABC
0.39526 0.39424 0.19737

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.311
C2 0.000 0.000 0.142
F3 0.000 1.059 -0.630
F4 0.000 -1.059 -0.630

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16872.21072.2107
C21.16871.31071.3107
F32.21071.31072.1189
F42.21071.31072.1189

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 126.068 O1 C2 F4 126.068
F3 C2 F4 107.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability