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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-474.625325
Energy at 298.15K-474.626409
HF Energy-473.445308
Nuclear repulsion energy245.371504
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1944 1836 0.00      
2 Ag 808 763 0.00      
3 Ag 402 379 0.00      
4 Au 205 194 0.00      
5 B1u 1230 1162 335.05      
6 B1u 562 531 2.47      
7 B2g 519 490 0.00      
8 B2u 1404 1326 350.44      
9 B2u 204 193 4.46      
10 B3g 1401 1323 0.00      
11 B3g 560 529 0.00      
12 B3u 439 415 4.15      

Unscaled Zero Point Vibrational Energy (zpe) 4839.1 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 4570.5 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 MP2/6-31G(2df,p)
ABC
0.18408 0.10880 0.06838

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.662
C2 0.000 0.000 -0.662
F3 0.000 1.098 1.379
F4 0.000 -1.098 1.379
F5 0.000 -1.098 -1.379
F6 0.000 1.098 -1.379

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.32451.31081.31082.31732.3173
C21.32452.31732.31731.31081.3108
F31.31082.31732.19553.52452.7571
F41.31082.31732.19552.75713.5245
F52.31731.31083.52452.75712.1955
F62.31731.31082.75713.52452.1955

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.125 C1 C2 F6 123.125
C2 C1 F3 123.125 C2 C1 F4 123.125
F3 C1 F4 113.751 F5 C2 F6 113.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability