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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-276.340592
Energy at 298.15K-276.342972
Nuclear repulsion energy113.308307
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
(Å4/u)
Dep P Dep U
1 A1 3347 3128 9.53      
2 A1 1810 1691 41.86      
3 A1 1317 1230 27.12      
4 A1 1048 979 60.36      
5 A1 226 211 2.45      
6 A2 843 788 0.00      
7 A2 498 466 0.00      
8 B1 806 753 29.79      
9 B2 3323 3105 1.57      
10 B2 1449 1354 30.18      
11 B2 1173 1096 93.71      
12 B2 773 722 27.64      

Unscaled Zero Point Vibrational Energy (zpe) 8307.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7762.1 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
0.69808 0.19553 0.15275

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 0.664 0.585
C2 0.000 -0.664 0.585
F3 0.000 1.381 -0.555
F4 0.000 -1.381 -0.555
H5 0.000 1.247 1.490
H6 0.000 -1.247 1.490

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32811.34702.34171.07722.1150
C21.32812.34171.34702.11501.0772
F31.34702.34172.76262.05023.3309
F42.34171.34702.76263.33092.0502
H51.07722.11502.05023.33092.4946
H62.11501.07723.33092.05022.4946

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 122.170 C1 C2 H6 122.781
C2 C1 F3 122.170 C2 C1 H5 122.781
F3 C1 H5 115.048 F4 C2 H6 115.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability