return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-436.762195
Energy at 298.15K-436.764298
HF Energy-435.814866
Nuclear repulsion energy205.512615
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/TZVP
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 921 873 0.00      
2 E 444 421 0.00      
2 E 444 421 0.00      
3 T2 1300 1232 460.97      
3 T2 1300 1232 460.97      
3 T2 1300 1232 460.97      
4 T2 643 609 5.02      
4 T2 643 609 5.02      
4 T2 643 609 5.02      

Unscaled Zero Point Vibrational Energy (zpe) 3818.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3619.1 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/TZVP
ABC
0.19024 0.19024 0.19024

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
F2 0.764 0.764 0.764
F3 -0.764 -0.764 0.764
F4 -0.764 0.764 -0.764
F5 0.764 -0.764 -0.764

Atom - Atom Distances (Å)
  C1 F2 F3 F4 F5
C11.32251.32251.32251.3225
F21.32252.15962.15962.1596
F31.32252.15962.15962.1596
F41.32252.15962.15962.1596
F51.32252.15962.15962.1596

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