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

using model chemistry: B2PLYP=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-312.905067
Energy at 298.15K 
HF Energy-312.644378
Nuclear repulsion energy119.455782
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 B2PLYP=FULL/6-311G**
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 1988 1988 451.37 7.35 0.24 0.38
2 A1 969 969 59.71 6.56 0.10 0.18
3 A1 584 584 6.03 1.49 0.75 0.86
4 B1 781 781 38.09 0.80 0.75 0.86
5 B2 1247 1247 447.59 0.31 0.75 0.86
6 B2 623 623 7.43 2.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3095.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3095.6 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 B2PLYP=FULL/6-311G**
ABC
0.39195 0.38993 0.19547

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.317
C2 0.000 0.000 0.145
F3 0.000 1.064 -0.634
F4 0.000 -1.064 -0.634

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17252.22212.2221
C21.17251.31821.3182
F32.22211.31822.1278
F42.22211.31822.1278

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 126.186 O1 C2 F4 126.186
F3 C2 F4 107.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability