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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-474.627154
Energy at 298.15K-474.628264
Nuclear repulsion energy244.411594
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 QCISD/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 1954 1865 0.00      
2 Ag 801 764 0.00      
3 Ag 404 385 0.00      
4 Au 204 195 0.00      
5 B1u 1212 1157 386.67      
6 B1u 562 536 3.27      
7 B2g 541 516 0.00      
8 B2u 1384 1320 405.47      
9 B2u 212 203 5.94      
10 B3g 1389 1325 0.00      
11 B3g 560 534 0.00      
12 B3u 432 412 6.41      

Unscaled Zero Point Vibrational Energy (zpe) 4827.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4605.6 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 QCISD/6-311G**
ABC
0.18287 0.10786 0.06784

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
F3 0.000 1.101 1.385
F4 0.000 -1.101 1.385
F5 0.000 -1.101 -1.385
F6 0.000 1.101 -1.385

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.32511.31711.31712.32492.3249
C21.32512.32492.32491.31711.3171
F31.31712.32492.20273.53902.7699
F41.31712.32492.20272.76993.5390
F52.32491.31713.53902.76992.2027
F62.32491.31712.76993.53902.2027

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.261 C1 C2 F6 123.261
C2 C1 F3 123.261 C2 C1 F4 123.261
F3 C1 F4 113.479 F5 C2 F6 113.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability