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

using model chemistry: MP3/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 MP3/cc-pCVTZ
 hartrees
Energy at 0K-312.617603
Energy at 298.15K 
HF Energy-311.739960
Nuclear repulsion energy120.632851
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 MP3/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 2054 2054 470.23      
2 A1 1025 1025 59.22      
3 A1 604 604 5.84      
4 B1 816 816 41.37      
5 B2 1348 1348 416.74      
6 B2 647 647 9.68      

Unscaled Zero Point Vibrational Energy (zpe) 3247.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3247.5 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 MP3/cc-pCVTZ
ABC
0.39905 0.39836 0.19935

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.304
C2 0.000 0.000 0.139
F3 0.000 1.054 -0.626
F4 0.000 -1.054 -0.626

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16542.19972.1997
C21.16541.30271.3027
F32.19971.30272.1088
F42.19971.30272.1088

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 125.964 O1 C2 F4 125.964
F3 C2 F4 108.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability