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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-276.056813
Energy at 298.15K-276.059118
HF Energy-275.632942
Nuclear repulsion energy110.218144
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
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 3311 3168 5.40      
2 A1 1742 1666 16.19      
3 A1 1294 1238 12.51      
4 A1 962 921 54.53      
5 A1 226 216 3.19      
6 A2 856 819 0.00      
7 A2 467 447 0.00      
8 B1 791 757 37.82      
9 B2 3283 3141 0.93      
10 B2 1412 1351 9.33      
11 B2 1083 1037 63.89      
12 B2 727 696 28.82      

Unscaled Zero Point Vibrational Energy (zpe) 8076.7 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 7727.8 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
ABC
0.64836 0.18678 0.14501

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.613
C2 0.000 -0.670 0.613
F3 0.000 1.416 -0.577
F4 0.000 -1.416 -0.577
H5 0.000 1.277 1.510
H6 0.000 -1.277 1.510

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33911.40512.40151.08272.1428
C21.33912.40151.40512.14281.0827
F31.40512.40152.83242.09143.4068
F42.40151.40512.83243.40682.0914
H51.08272.14282.09143.40682.5535
H62.14281.08273.40682.09142.5535

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 122.100 C1 C2 H6 124.109
C2 C1 F3 122.100 C2 C1 H5 124.109
F3 C1 H5 113.792 F4 C2 H6 113.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability