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: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-436.482595
Energy at 298.15K-436.484663
HF Energy-435.655375
Nuclear repulsion energy204.930969
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 MP3=FULL/6-31+G**
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 925 861 0.00      
2 E 436 406 0.00      
2 E 436 406 0.00      
3 T2 1337 1246 424.26      
3 T2 1337 1246 424.26      
3 T2 1337 1246 424.26      
4 T2 630 587 7.25      
4 T2 630 587 7.25      
4 T2 630 587 7.25      

Unscaled Zero Point Vibrational Energy (zpe) 3850.1 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3586.7 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 MP3=FULL/6-31+G**
ABC
0.18917 0.18917 0.18917

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

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
C11.32571.32571.32571.3257
F21.32572.16492.16492.1649
F31.32572.16492.16492.1649
F41.32572.16492.16492.1649
F51.32572.16492.16492.1649

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