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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-474.675612
Energy at 298.15K-474.676683
HF Energy-473.601719
Nuclear repulsion energy244.318266
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 Ag 1924 1824 0.00      
2 Ag 798 757 0.00      
3 Ag 404 383 0.00      
4 Au 201 191 0.00      
5 B1u 1207 1144 387.29      
6 B1u 562 533 3.01      
7 B2g 521 493 0.00      
8 B2u 1363 1292 442.68      
9 B2u 214 203 5.79      
10 B3g 1364 1293 0.00      
11 B3g 562 533 0.00      
12 B3u 408 387 3.99      

Unscaled Zero Point Vibrational Energy (zpe) 4764.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4516.4 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
0.18265 0.10783 0.06780

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

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 1.102 1.385
F4 0.000 -1.102 1.385
F5 0.000 -1.102 -1.385
F6 0.000 1.102 -1.385

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.32401.31821.31822.32502.3250
C21.32402.32502.32501.31821.3182
F31.31822.32502.20413.54022.7704
F41.31822.32502.20412.77043.5402
F52.32501.31823.54022.77042.2041
F62.32501.31822.77043.54022.2041

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.275 C1 C2 F6 123.275
C2 C1 F3 123.275 C2 C1 F4 123.275
F3 C1 F4 113.449 F5 C2 F6 113.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability