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All results from a given calculation for CF (Fluoromethylidyne)

using model chemistry: B1B95/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B1B95/cc-pVTZ
 hartrees
Energy at 0K-137.794017
Energy at 298.15K-137.792634
HF Energy-137.794017
Nuclear repulsion energy22.528034
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 B1B95/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 Σ 1339 1281 189.54      

Unscaled Zero Point Vibrational Energy (zpe) 669.4 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 640.7 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 B1B95/cc-pVTZ
B
1.42460

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.761
F2 0.000 0.000 0.507

Atom - Atom Distances (Å)
  C1 F2
C11.2684
F21.2684

picture of Fluoromethylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability