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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: TPSSh/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 TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-475.524963
Energy at 298.15K-475.525950
HF Energy-475.524963
Nuclear repulsion energy244.311937
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 TPSSh/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 1908 1841 0.00      
2 Ag 797 769 0.00      
3 Ag 391 377 0.00      
4 Au 197 190 0.00      
5 B1u 1199 1157 339.66      
6 B1u 546 527 2.04      
7 B2g 500 482 0.00      
8 B2u 1354 1307 358.40      
9 B2u 192 186 4.15      
10 B3g 1349 1302 0.00      
11 B3g 546 527 0.00      
12 B3u 427 412 2.73      

Unscaled Zero Point Vibrational Energy (zpe) 4702.5 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4537.9 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 TPSSh/6-31G(2df,p)
ABC
0.18298 0.10763 0.06777

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
F3 0.000 1.223 1.409
F4 0.000 -1.223 1.409
F5 0.000 -1.223 -1.409
F6 0.000 1.223 -1.409

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.35421.42511.42512.41802.4180
C21.35422.41802.41801.42511.4251
F31.42512.41802.44573.73112.8178
F41.42512.41802.44572.81783.7311
F52.41801.42513.73112.81782.4457
F62.41801.42512.81783.73112.4457

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.898 C1 C2 F6 120.898
C2 C1 F3 120.898 C2 C1 F4 120.898
F3 C1 F4 118.204 F5 C2 F6 118.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability