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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP4/CEP-121G*
 hartrees
Energy at 0K-13.568830
Energy at 298.15K-13.571929
HF Energy-13.275557
Nuclear repulsion energy19.314076
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 MP4/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3140 2963        
2 Ag 1649 1556        
3 Ag 1353 1277        
4 Au 1031 973        
5 B1u 3121 2946        
6 B1u 1475 1392        
7 B2g 791 747        
8 B2u 3237 3055        
9 B2u 817 771        
10 B3g 3212 3031        
11 B3g 1226 1157        
12 B3u 932 879        

Unscaled Zero Point Vibrational Energy (zpe) 10991.5 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 10373.8 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 MP4/CEP-121G*
ABC
4.83650 0.97624 0.81228

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/CEP-121G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
H3 0.000 0.930 1.247
H4 0.000 -0.930 1.247
H5 0.000 -0.930 -1.247
H6 0.000 0.930 -1.247

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35391.09071.09072.13692.1369
C21.35392.13692.13691.09071.0907
H31.09072.13691.85973.11112.4941
H41.09072.13691.85972.49413.1111
H52.13691.09073.11112.49411.8597
H62.13691.09072.49413.11111.8597

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.513 C1 C2 H6 121.513
C2 C1 H3 121.513 C2 C1 H4 121.513
H3 C1 H4 116.974 H5 C2 H6 116.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability