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

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-436.136719
Energy at 298.15K-436.138392
HF Energy-435.580577
Nuclear repulsion energy195.174407
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 MP2/SDD
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 779 752 0.00      
2 E 369 356 0.00      
2 E 369 356 0.00      
3 T2 1136 1097 395.89      
3 T2 1136 1097 395.89      
3 T2 1136 1097 395.89      
4 T2 544 525 10.81      
4 T2 544 525 10.81      
4 T2 544 525 10.81      

Unscaled Zero Point Vibrational Energy (zpe) 3277.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3163.9 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 MP2/SDD
ABC
0.17159 0.17159 0.17159

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
F2 0.804 0.804 0.804
F3 -0.804 -0.804 0.804
F4 -0.804 0.804 -0.804
F5 0.804 -0.804 -0.804

Atom - Atom Distances (Å)
  C1 F2 F3 F4 F5
C11.39261.39261.39261.3926
F21.39262.27402.27402.2740
F31.39262.27402.27402.2740
F41.39262.27402.27402.2740
F51.39262.27402.27402.2740

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