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All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-137.703653
Energy at 298.15K-137.699854
Nuclear repulsion energy27.166713
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 LSDA/6-31G*
Rotational Constants (cm-1) from geometry optimized at LSDA/6-31G*
ABC
14.81492 1.23486 1.13985

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.057 0.949 0.000
C2 0.070 0.719 0.000
F3 0.070 -0.585 0.000

Atom - Atom Distances (Å)
  H1 C2 F3
H11.15081.9038
C21.15081.3045
F31.90381.3045

picture of Fluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 F3 101.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.121      
2 C -0.010      
3 F -0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.273 -0.540 0.000 1.383
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.659 -1.525 0.000
y -1.525 -12.302 0.000
z 0.000 0.000 -10.119
Traceless
 xyz
x -0.449 -1.525 0.000
y -1.525 -1.413 0.000
z 0.000 0.000 1.862
Polar
3z2-r23.723
x2-y20.643
xy-1.525
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.087 -0.388 0.000
y -0.388 1.801 0.000
z 0.000 0.000 1.313


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000