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All results from a given calculation for CF (Fluoromethylidyne)

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-137.440584
Energy at 298.15K-137.439199
HF Energy-137.170393
Nuclear repulsion energy22.107645
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/6-31G**
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 1325 1236 176.67      

Unscaled Zero Point Vibrational Energy (zpe) 662.5 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 617.9 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/6-31G**
B
1.37193

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.776
F2 0.000 0.000 0.517

Atom - Atom Distances (Å)
  C1 F2
C11.2926
F21.2926

picture of Fluoromethylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCSD/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
22        


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.500 0.500
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.318 0.000 0.000
y 0.000 -10.889 0.000
z 0.000 0.000 -11.789
Traceless
 xyz
x 2.021 0.000 0.000
y 0.000 -0.336 0.000
z 0.000 0.000 -1.685
Polar
3z2-r2-3.371
x2-y21.572
xy0.000
xz0.000
yz0.000


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> 12.676
(<r2>)1/2 3.560