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

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-276.504317
Energy at 298.15K-276.506746
Nuclear repulsion energy114.164073
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 CCD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3300 3125 6.54      
2 A1 1833 1736 42.05      
3 A1 1323 1253 31.76      
4 A1 1058 1003 54.26      
5 A1 230 218 2.44      
6 A2 881 834 0.00      
7 A2 518 490 0.00      
8 B1 817 773 28.47      
9 B2 3274 3101 2.13      
10 B2 1447 1371 36.26      
11 B2 1192 1129 93.84      
12 B2 788 747 27.54      

Unscaled Zero Point Vibrational Energy (zpe) 8330.0 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7890.2 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 CCD/6-31G(2df,p)
ABC
0.72104 0.19631 0.15430

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.662 0.572
C2 0.000 -0.662 0.572
F3 0.000 1.379 -0.546
F4 0.000 -1.379 -0.546
H5 0.000 1.241 1.484
H6 0.000 -1.241 1.484

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32321.32882.32711.08032.1099
C21.32322.32711.32882.10991.0803
F31.32882.32712.75812.03473.3146
F42.32711.32882.75813.31462.0347
H51.08032.10992.03473.31462.4823
H62.10991.08033.31462.03472.4823

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.679 C1 C2 H6 122.446
C2 C1 F3 122.679 C2 C1 H5 122.446
F3 C1 H5 114.875 F4 C2 H6 114.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability