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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-276.388948
Energy at 298.15K-276.391367
Nuclear repulsion energy113.033748
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 CCD/cc-pVDZ
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 3290 3147 9.02      
2 A1 1825 1746 45.08      
3 A1 1300 1243 32.20      
4 A1 1040 995 66.86      
5 A1 232 222 2.79      
6 A2 877 839 0.00      
7 A2 515 492 0.00      
8 B1 803 769 27.88      
9 B2 3265 3124 0.76      
10 B2 1428 1366 44.47      
11 B2 1175 1124 96.91      
12 B2 779 746 31.10      

Unscaled Zero Point Vibrational Energy (zpe) 8264.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7906.5 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 CCD/cc-pVDZ
ABC
0.70997 0.19181 0.15101

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.668 0.575
C2 0.000 -0.668 0.575
F3 0.000 1.396 -0.550
F4 0.000 -1.396 -0.550
H5 0.000 1.248 1.501
H6 0.000 -1.248 1.501

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33581.34082.35101.09252.1278
C21.33582.35101.34082.12781.0925
F31.34082.35102.79192.05713.3466
F42.35101.34082.79193.34662.0571
H51.09252.12782.05713.34662.4958
H62.12781.09253.34662.05712.4958

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 122.887 C1 C2 H6 122.065
C2 C1 F3 122.887 C2 C1 H5 122.065
F3 C1 H5 115.049 F4 C2 H6 115.049
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability