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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-276.097204
Energy at 298.15K-276.099444
HF Energy-275.695541
Nuclear repulsion energy109.168113
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/LANL2DZ
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 3301 3179 11.09      
2 A1 1689 1627 26.02      
3 A1 1247 1201 16.90      
4 A1 911 877 57.66      
5 A1 222 214 3.32      
6 A2 813 783 0.00      
7 A2 467 450 0.00      
8 B1 770 741 55.25      
9 B2 3267 3147 3.20      
10 B2 1358 1308 11.39      
11 B2 1033 995 81.50      
12 B2 711 685 32.13      

Unscaled Zero Point Vibrational Energy (zpe) 7894.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7603.5 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/LANL2DZ
ABC
0.64252 0.18179 0.14170

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.677 0.616
C2 0.000 -0.677 0.616
F3 0.000 1.436 -0.579
F4 0.000 -1.436 -0.579
H5 0.000 1.285 1.518
H6 0.000 -1.285 1.518

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.35391.41632.42811.08762.1590
C21.35392.42811.41632.15901.0876
F31.41632.42812.87302.10293.4356
F42.42811.41632.87303.43562.1029
H51.08762.15902.10293.43562.5692
H62.15901.08763.43562.10292.5692

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 122.431 C1 C2 H6 123.968
C2 C1 F3 122.431 C2 C1 H5 123.968
F3 C1 H5 113.601 F4 C2 H6 113.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability