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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-272.138767
Energy at 298.15K-272.140983
Nuclear repulsion energy110.359721
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/STO-3G
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 3495 3107 0.93      
2 A1 1829 1626 7.69      
3 A1 1358 1207 7.04      
4 A1 1089 968 5.82      
5 A1 226 201 0.86      
6 A2 926 823 0.00      
7 A2 487 433 0.00      
8 B1 802 713 6.79      
9 B2 3474 3088 12.62      
10 B2 1598 1420 31.21      
11 B2 1237 1100 12.23      
12 B2 780 694 11.24      

Unscaled Zero Point Vibrational Energy (zpe) 8650.4 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7689.4 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/STO-3G
ABC
0.69350 0.17920 0.14240

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.682 0.579
C2 0.000 -0.682 0.579
F3 0.000 1.450 -0.557
F4 0.000 -1.450 -0.557
H5 0.000 1.233 1.538
H6 0.000 -1.233 1.538

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.36311.37092.41491.10602.1408
C21.36312.41491.37092.14081.1060
F31.37092.41492.89952.10563.4031
F42.41491.37092.89953.40312.1056
H51.10602.14082.10563.40312.4650
H62.14081.10603.40312.10562.4650

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 124.083 C1 C2 H6 119.879
C2 C1 F3 124.083 C2 C1 H5 119.879
F3 C1 H5 116.038 F4 C2 H6 116.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability