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

using model chemistry: B3LYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-437.669270
Energy at 298.15K-437.671292
HF Energy-437.669270
Nuclear repulsion energy204.859187
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 B3LYP/aug-cc-pVTZ
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 900 871 0.00      
2 E 427 413 0.00      
2 E 427 413 0.00      
3 T2 1241 1201 408.92      
3 T2 1241 1201 408.92      
3 T2 1241 1201 408.92      
4 T2 619 599 3.11      
4 T2 619 599 3.11      
4 T2 619 599 3.11      

Unscaled Zero Point Vibrational Energy (zpe) 3667.4 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 3548.3 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 B3LYP/aug-cc-pVTZ
ABC
0.18904 0.18904 0.18904

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
F2 0.766 0.766 0.766
F3 -0.766 -0.766 0.766
F4 -0.766 0.766 -0.766
F5 0.766 -0.766 -0.766

Atom - Atom Distances (Å)
  C1 F2 F3 F4 F5
C11.32741.32741.32741.3274
F21.32742.16762.16762.1676
F31.32742.16762.16762.1676
F41.32742.16762.16762.1676
F51.32742.16762.16762.1676

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