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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-474.615105
Energy at 298.15K-474.616199
HF Energy-473.542432
Nuclear repulsion energy244.311123
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 MP2/6-311G*
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 1929 1833 0.00      
2 Ag 798 758 0.00      
3 Ag 403 383 0.00      
4 Au 204 194 0.00      
5 B1u 1208 1148 388.47      
6 B1u 561 533 2.67      
7 B2g 543 516 0.00      
8 B2u 1374 1306 419.80      
9 B2u 212 201 5.69      
10 B3g 1373 1305 0.00      
11 B3g 559 531 0.00      
12 B3u 434 412 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 4798.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4559.9 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 MP2/6-311G*
ABC
0.18232 0.10797 0.06781

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.679
C2 0.000 0.000 -0.679
F3 0.000 1.222 1.410
F4 0.000 -1.222 1.410
F5 0.000 -1.222 -1.410
F6 0.000 1.222 -1.410

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.35741.42461.42462.42052.4205
C21.35742.42052.42051.42461.4246
F31.42462.42052.44473.73282.8210
F41.42462.42052.44472.82103.7328
F52.42051.42463.73282.82102.4447
F62.42051.42462.82103.73282.4447

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.908 C1 C2 F6 120.908
C2 C1 F3 120.908 C2 C1 F4 120.908
F3 C1 F4 118.184 F5 C2 F6 118.184
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability