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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-436.445762
Energy at 298.15K-436.447833
HF Energy-435.642364
Nuclear repulsion energy204.998788
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 CCD/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 A1 932 882 0.00      
2 E 437 414 0.00      
2 E 437 414 0.00      
3 T2 1377 1303 393.84      
3 T2 1377 1303 393.84      
3 T2 1377 1303 393.84      
4 T2 635 601 7.46      
4 T2 635 601 7.46      
4 T2 635 601 7.46      

Unscaled Zero Point Vibrational Energy (zpe) 3920.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3711.0 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 CCD/6-31G*
ABC
0.18929 0.18929 0.18929

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
F2 0.765 0.765 0.765
F3 -0.765 -0.765 0.765
F4 -0.765 0.765 -0.765
F5 0.765 -0.765 -0.765

Atom - Atom Distances (Å)
  C1 F2 F3 F4 F5
C11.32581.32581.32581.3258
F21.32582.16512.16512.1651
F31.32582.16512.16512.1651
F41.32582.16512.16512.1651
F51.32582.16512.16512.1651

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