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

using model chemistry: MP2/6-31G*

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*
 hartrees
Energy at 0K-312.252708
Energy at 298.15K 
HF Energy-311.609976
Nuclear repulsion energy118.418457
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*
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 1990 1877 374.37 8.09 0.30 0.46
2 A1 973 918 55.20 6.94 0.10 0.18
3 A1 574 541 6.45 1.31 0.75 0.86
4 B1 766 722 35.53 0.87 0.75 0.86
5 B2 1293 1220 406.38 0.30 0.75 0.86
6 B2 612 577 8.45 2.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3104.2 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2927.2 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*
ABC
0.38707 0.38155 0.19215

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.332
C2 0.000 0.000 0.145
F3 0.000 1.071 -0.640
F4 0.000 -1.071 -0.640

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18712.24412.2441
C21.18711.32761.3276
F32.24411.32762.1412
F42.24411.32762.1412

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 126.254 O1 C2 F4 126.254
F3 C2 F4 107.491
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability