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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: B3LYP/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 B3LYP/TZVP
 hartrees
Energy at 0K-475.708831
Energy at 298.15K-475.709893
HF Energy-475.708831
Nuclear repulsion energy244.046350
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 B3LYP/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 1907 1841 0.00      
2 Ag 793 766 0.00      
3 Ag 400 386 0.00      
4 Au 198 191 0.00      
5 B1u 1182 1141 403.80      
6 B1u 555 536 1.94      
7 B2g 544 525 0.00      
8 B2u 1320 1275 453.40      
9 B2u 215 207 5.57      
10 B3g 1326 1280 0.00      
11 B3g 555 536 0.00      
12 B3u 410 396 3.46      

Unscaled Zero Point Vibrational Energy (zpe) 4702.4 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 4539.7 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 B3LYP/TZVP
ABC
0.18234 0.10758 0.06766

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.660
C2 0.000 0.000 -0.660
F3 0.000 1.103 1.387
F4 0.000 -1.103 1.387
F5 0.000 -1.103 -1.387
F6 0.000 1.103 -1.387

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.32081.32091.32092.32582.3258
C21.32082.32582.32581.32091.3209
F31.32092.32582.20603.54452.7744
F41.32092.32582.20602.77443.5445
F52.32581.32093.54452.77442.2060
F62.32581.32092.77443.54452.2060

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.381 C1 C2 F6 123.381
C2 C1 F3 123.381 C2 C1 F4 123.381
F3 C1 F4 113.237 F5 C2 F6 113.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability