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All results from a given calculation for CF (Fluoromethylidyne)

using model chemistry: MP2/Sadlej_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 MP2/Sadlej_pVTZ
 hartrees
Energy at 0K-137.492740
Energy at 298.15K 
HF Energy-137.214598
Nuclear repulsion energy22.165706
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/Sadlej_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 1275 1226 213.00 8.02 0.69 0.82

Unscaled Zero Point Vibrational Energy (zpe) 637.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 613.1 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/Sadlej_pVTZ
B
1.37915

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Sadlej_pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.774
F2 0.000 0.000 0.516

Atom - Atom Distances (Å)
  C1 F2
C11.2892
F21.2892

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