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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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=FULLultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-237.681817
Energy at 298.15K 
HF Energy-237.457590
Nuclear repulsion energy64.683964
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=FULLultrafine/daug-cc-pVTZ
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 1234 1234 111.10 4.53 0.43 0.60
2 A1 673 673 2.98 2.13 0.15 0.26
3 B2 1114 1114 383.02 5.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1510.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1510.3 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=FULLultrafine/daug-cc-pVTZ
ABC
2.92710 0.41724 0.36519

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
F2 0.000 1.031 -0.199
F3 0.000 -1.031 -0.199

Atom - Atom Distances (Å)
  C1 F2 F3
C11.30181.3018
F21.30182.0623
F31.30182.0623

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability