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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/CEP-31G*

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=FULL/CEP-31G*
 hartrees
Energy at 0K-13.536777
Energy at 298.15K-13.539825
HF Energy-13.263064
Nuclear repulsion energy19.054153
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=FULL/CEP-31G*
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 3158 3158        
2 Ag 1671 1671        
3 Ag 1346 1346        
4 Au 1006 1006        
5 B1u 3135 3135        
6 B1u 1457 1457        
7 B2g 740 740        
8 B2u 3253 3253        
9 B2u 788 788        
10 B3g 3209 3209        
11 B3g 1184 1184        
12 B3u 906 906        

Unscaled Zero Point Vibrational Energy (zpe) 10926.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10926.2 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=FULL/CEP-31G*
ABC
4.72655 0.94478 0.78739

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.690
C2 0.000 0.000 -0.690
H3 0.000 0.941 1.261
H4 0.000 -0.941 1.261
H5 0.000 -0.941 -1.261
H6 0.000 0.941 -1.261

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.38031.10031.10032.16622.1662
C21.38032.16622.16621.10031.1003
H31.10032.16621.88123.14652.5223
H41.10032.16621.88122.52233.1465
H52.16621.10033.14652.52231.8812
H62.16621.10032.52233.14651.8812

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.260 C1 C2 H6 121.260
C2 C1 H3 121.260 C2 C1 H4 121.260
H3 C1 H4 117.481 H5 C2 H6 117.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability