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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-106.832595
Energy at 298.15K-106.833261
HF Energy-106.196274
Nuclear repulsion energy127.812316
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 1792 1749 0.00      
2 Ag 686 670 0.00      
3 Ag 351 342 0.00      
4 Au 182 178 0.00      
5 B1u 1062 1036 273.84      
6 B1u 481 469 7.71      
7 B2g 423 412 0.00      
8 B2u 1202 1173 322.95      
9 B2u 198 193 8.43      
10 B3g 1207 1178 0.00      
11 B3g 508 496 0.00      
12 B3u 360 352 11.77      

Unscaled Zero Point Vibrational Energy (zpe) 4225.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4123.8 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
0.16493 0.09976 0.06216

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 0.678
C2 0.000 0.000 -0.678
F3 0.000 1.160 1.442
F4 0.000 -1.160 1.442
F5 0.000 -1.160 -1.442
F6 0.000 1.160 -1.442

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.35591.38861.38862.41622.4162
C21.35592.41622.41621.38861.3886
F31.38862.41622.31943.70052.8834
F41.38862.41622.31942.88343.7005
F52.41621.38863.70052.88342.3194
F62.41621.38862.88343.70052.3194

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.368 C1 C2 F6 123.368
C2 C1 F3 123.368 C2 C1 F4 123.368
F3 C1 F4 113.264 F5 C2 F6 113.264
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability