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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-276.536359
Energy at 298.15K-276.538645
HF Energy-275.793547
Nuclear repulsion energy110.933514
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=FULL/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 3284 3111 0.00      
2 Ag 1769 1676 0.00      
3 Ag 1318 1248 0.00      
4 Ag 1172 1110 0.00      
5 Ag 560 531 0.00      
6 Au 924 875 77.34      
7 Au 346 328 5.83      
8 Bg 810 767 0.00      
9 Bu 3277 3104 12.23      
10 Bu 1316 1246 27.59      
11 Bu 1200 1137 275.64      
12 Bu 317 300 13.99      

Unscaled Zero Point Vibrational Energy (zpe) 8146.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7715.2 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=FULL/6-311G*
ABC
1.92370 0.13356 0.12489

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.332 0.576 0.000
C2 0.332 -0.576 0.000
F3 0.332 1.742 0.000
F4 -0.332 -1.742 0.000
H5 -1.410 0.665 0.000
H6 1.410 -0.665 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32921.34202.31761.08202.1391
C21.32922.31761.34202.13911.0820
F31.34202.31763.54652.04822.6376
F42.31761.34203.54652.63762.0482
H51.08202.13912.04822.63763.1188
H62.13911.08202.63762.04823.1188

picture of Ethene, 1,2-difluoro-, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 120.365 C1 C2 H6 124.721
C2 C1 F3 120.365 C2 C1 H5 124.721
F3 C1 H5 114.915 F4 C2 H6 114.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability