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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-311.993688
Energy at 298.15K 
HF Energy-311.539174
Nuclear repulsion energy113.413024
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/LANL2DZ
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 1788 1722 360.73 7.34 0.35 0.52
2 A1 819 789 67.01 9.95 0.11 0.20
3 A1 497 479 11.34 3.00 0.75 0.86
4 B1 663 638 43.94 0.44 0.75 0.86
5 B2 1029 991 422.16 1.61 0.75 0.86
6 B2 538 518 8.65 5.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2666.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2568.2 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/LANL2DZ
ABC
0.35476 0.34961 0.17608

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.385
C2 0.000 0.000 0.172
F3 0.000 1.118 -0.673
F4 0.000 -1.118 -0.673

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.21312.34222.3422
C21.21311.40161.4016
F32.34221.40162.2366
F42.34221.40162.2366

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 127.071 O1 C2 F4 127.071
F3 C2 F4 105.858
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability