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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-107.244796
Energy at 298.15K-107.245667
HF Energy-106.361361
Nuclear repulsion energy131.674484
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/CEP-31G*
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 1924 1826 0.00      
2 Ag 784 744 0.00      
3 Ag 388 368 0.00      
4 Au 196 186 0.00      
5 B1u 1185 1125 385.95      
6 B1u 543 516 3.41      
7 B2g 426 404 0.00      
8 B2u 1359 1290 437.63      
9 B2u 202 192 5.56      
10 B3g 1364 1295 0.00      
11 B3g 538 511 0.00      
12 B3u 399 378 3.56      

Unscaled Zero Point Vibrational Energy (zpe) 4653.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4418.0 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/CEP-31G*
ABC
0.17792 0.10389 0.06559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.680
C2 0.000 0.000 -0.680
F3 0.000 1.117 1.410
F4 0.000 -1.117 1.410
F5 0.000 -1.117 -1.410
F6 0.000 1.117 -1.410

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.36061.33411.33412.37022.3702
C21.36062.37022.37021.33411.3341
F31.33412.37022.23323.59782.8208
F41.33412.37022.23322.82083.5978
F52.37021.33413.59782.82082.2332
F62.37021.33412.82083.59782.2332

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.179 C1 C2 F6 123.179
C2 C1 F3 123.179 C2 C1 F4 123.179
F3 C1 F4 113.642 F5 C2 F6 113.642
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability