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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-312.843652
Energy at 298.15K 
HF Energy-312.575298
Nuclear repulsion energy119.932299
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/6-31G(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 1992 1992 390.08 6.32 0.23 0.37
2 A1 994 994 44.83 7.30 0.07 0.13
3 A1 590 590 5.09 0.95 0.75 0.86
4 B1 811 811 33.35 0.57 0.75 0.86
5 B2 1300 1300 366.10 0.47 0.75 0.86
6 B2 625 625 8.49 1.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3156.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3156.0 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/6-31G(2df,p)
ABC
0.39652 0.39189 0.19710

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.315
C2 0.000 0.000 0.140
F3 0.000 1.058 -0.631
F4 0.000 -1.058 -0.631

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17492.21522.2152
C21.17491.30921.3092
F32.21521.30922.1155
F42.21521.30922.1155

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 126.103 O1 C2 F4 126.103
F3 C2 F4 107.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability