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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: MP2/CEP-121G*

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-121G*
 hartrees
Energy at 0K-107.319733
Energy at 298.15K-107.320640
HF Energy-106.372080
Nuclear repulsion energy132.204465
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-121G*
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 1891 1802 0.00      
2 Ag 779 742 0.00      
3 Ag 388 370 0.00      
4 Au 196 187 0.00      
5 B1u 1187 1131 378.00      
6 B1u 541 515 3.36      
7 B2g 446 425 0.00      
8 B2u 1351 1288 436.80      
9 B2u 203 194 5.57      
10 B3g 1353 1289 0.00      
11 B3g 543 517 0.00      
12 B3u 397 378 3.52      

Unscaled Zero Point Vibrational Energy (zpe) 4637.3 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 4418.4 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/CEP-121G*
ABC
0.17870 0.10523 0.06623

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
F3 0.000 1.114 1.402
F4 0.000 -1.114 1.402
F5 0.000 -1.114 -1.402
F6 0.000 1.114 -1.402

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.33971.33331.33332.35272.3527
C21.33972.35272.35271.33331.3333
F31.33332.35272.22833.58202.8045
F41.33332.35272.22832.80453.5820
F52.35271.33333.58202.80452.2283
F62.35271.33332.80453.58202.2283

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.320 C1 C2 F6 123.320
C2 C1 F3 123.320 C2 C1 F4 123.320
F3 C1 F4 113.360 F5 C2 F6 113.360
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability