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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-276.253059
Energy at 298.15K-276.255517
Nuclear repulsion energy114.059768
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 CID/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 3383 3125 8.47      
2 A1 1897 1753 41.07      
3 A1 1351 1248 33.15      
4 A1 1090 1007 70.41      
5 A1 239 221 2.80      
6 A2 914 844 0.00      
7 A2 520 480 0.00      
8 B1 845 781 31.36      
9 B2 3357 3101 1.14      
10 B2 1484 1371 36.85      
11 B2 1207 1115 108.20      
12 B2 799 738 31.94      

Unscaled Zero Point Vibrational Energy (zpe) 8542.5 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7890.7 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 CID/6-31G*
ABC
0.70741 0.19833 0.15490

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.658 0.581
C2 0.000 -0.658 0.581
F3 0.000 1.371 -0.552
F4 0.000 -1.371 -0.552
H5 0.000 1.249 1.481
H6 0.000 -1.249 1.481

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.31651.33842.32421.07692.1093
C21.31652.32421.33842.10931.0769
F31.33842.32422.74262.03643.3166
F42.32421.33842.74263.31662.0364
H51.07692.10932.03643.31662.4988
H62.10931.07693.31662.03642.4988

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 122.193 C1 C2 H6 123.294
C2 C1 F3 122.193 C2 C1 H5 123.294
F3 C1 H5 114.513 F4 C2 H6 114.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability