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

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-276.486370
Energy at 298.15K-276.488771
Nuclear repulsion energy113.941576
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 MP2/6-31G(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 3306 3123 5.79      
2 A1 1793 1694 44.48      
3 A1 1311 1239 30.60      
4 A1 1045 987 49.93      
5 A1 224 212 2.18      
6 A2 855 808 0.00      
7 A2 516 487 0.00      
8 B1 807 762 30.57      
9 B2 3282 3099 3.34      
10 B2 1429 1350 32.32      
11 B2 1180 1114 96.79      
12 B2 780 737 25.57      

Unscaled Zero Point Vibrational Energy (zpe) 8264.1 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7805.5 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 MP2/6-31G(2df,p)
ABC
0.71919 0.19529 0.15359

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.664 0.573
C2 0.000 -0.664 0.573
F3 0.000 1.383 -0.547
F4 0.000 -1.383 -0.547
H5 0.000 1.239 1.487
H6 0.000 -1.239 1.487

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32731.33072.33271.08022.1110
C21.32732.33271.33072.11101.0802
F31.33072.33272.76562.03893.3183
F42.33271.33072.76563.31832.0389
H51.08022.11102.03893.31832.4783
H62.11101.08023.31832.03892.4783

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 122.712 C1 C2 H6 122.191
C2 C1 F3 122.712 C2 C1 H5 122.191
F3 C1 H5 115.097 F4 C2 H6 115.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability