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All results from a given calculation for CF4 (Carbon tetrafluoride)

using model chemistry: SVWN/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-435.617525
Energy at 298.15K-435.619550
Nuclear repulsion energy206.151846
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 SVWN/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 912 903 0.00      
2 E 426 422 0.00      
2 E 426 422 0.00      
3 T2 1273 1260 437.03      
3 T2 1273 1260 437.03      
3 T2 1273 1260 437.03      
4 T2 619 613 4.19      
4 T2 619 613 4.19      
4 T2 619 613 4.19      

Unscaled Zero Point Vibrational Energy (zpe) 3720.3 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 3681.7 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 SVWN/6-311G**
ABC
0.19143 0.19143 0.19143

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
F2 0.761 0.761 0.761
F3 -0.761 -0.761 0.761
F4 -0.761 0.761 -0.761
F5 0.761 -0.761 -0.761

Atom - Atom Distances (Å)
  C1 F2 F3 F4 F5
C11.31841.31841.31841.3184
F21.31842.15302.15302.1530
F31.31842.15302.15302.1530
F41.31842.15302.15302.1530
F51.31842.15302.15302.1530

picture of Carbon tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 109.471 F2 C1 F4 109.471
F2 C1 F5 109.471 F3 C1 F4 109.471
F3 C1 F5 109.471 F4 C1 F5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.519      
2 F -0.130      
3 F -0.130      
4 F -0.130      
5 F -0.130      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.298 0.000 0.000
y 0.000 -25.298 0.000
z 0.000 0.000 -25.298
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.972 0.000 0.000
y 0.000 1.972 0.000
z 0.000 0.000 1.972


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