return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CF (Fluoromethylidyne)

using model chemistry: CCSD(T)/cc-pCVDZ

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 CCSD(T)/cc-pCVDZ
 hartrees
Energy at 0K-137.480553
Energy at 298.15K-137.479167
HF Energy-137.179898
Nuclear repulsion energy22.115928
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 CCSD(T)/cc-pCVDZ
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 1290 1253        

Unscaled Zero Point Vibrational Energy (zpe) 645.2 cm-1
Scaled (by 0.9709) Zero Point Vibrational Energy (zpe) 626.4 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 CCSD(T)/cc-pCVDZ
B
1.37357

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.775
F2 0.000 0.000 0.517

Atom - Atom Distances (Å)
  C1 F2
C11.2918
F21.2918

picture of Fluoromethylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCSD(T)/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
22        


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 12.776
(<r2>)1/2 3.574