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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-276.324328
Energy at 298.15K-276.326693
HF Energy-275.719310
Nuclear repulsion energy113.241319
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/6-31G*
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 3320 3128 8.34      
2 A1 1804 1700 40.06      
3 A1 1312 1236 28.99      
4 A1 1048 987 60.48      
5 A1 227 214 2.36      
6 A2 833 785 0.00      
7 A2 497 469 0.00      
8 B1 803 757 33.35      
9 B2 3296 3105 1.51      
10 B2 1441 1358 28.11      
11 B2 1169 1101 93.92      
12 B2 772 727 28.32      

Unscaled Zero Point Vibrational Energy (zpe) 8260.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7783.2 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/6-31G*
ABC
0.69526 0.19585 0.15280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.666 0.581
C2 0.000 -0.666 0.581
F3 0.000 1.387 -0.553
F4 0.000 -1.387 -0.553
H5 0.000 1.250 1.493
H6 0.000 -1.250 1.493

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33121.34462.34561.08332.1219
C21.33122.34561.34462.12191.0833
F31.34462.34562.77502.05093.3385
F42.34561.34462.77503.33852.0509
H51.08332.12192.05093.33852.5007
H62.12191.08333.33852.05092.5007

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 122.473 C1 C2 H6 122.669
C2 C1 F3 122.473 C2 C1 H5 122.669
F3 C1 H5 114.857 F4 C2 H6 114.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability