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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-312.441114
Energy at 298.15K 
HF Energy-311.635651
Nuclear repulsion energy119.846547
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 MP2/6-31G(2df,p)
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 1996 1886 374.25 7.44 0.23 0.37
2 A1 997 942 48.85 7.09 0.07 0.13
3 A1 593 560 5.79 1.00 0.75 0.86
4 B1 809 764 32.37 0.56 0.75 0.86
5 B2 1311 1238 370.76 0.36 0.75 0.86
6 B2 627 592 8.43 1.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3166.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2991.2 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 MP2/6-31G(2df,p)
ABC
0.39745 0.39002 0.19685

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.318
C2 0.000 0.000 0.140
F3 0.000 1.057 -0.633
F4 0.000 -1.057 -0.633

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17782.21872.2187
C21.17781.30921.3092
F32.21871.30922.1131
F42.21871.30922.1131

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 126.198 O1 C2 F4 126.198
F3 C2 F4 107.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability