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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-77.813275
Energy at 298.15K-77.816459
HF Energy-77.598992
Nuclear repulsion energy33.095049
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/3-21G*
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 3137 3137        
2 Ag 1672 1672        
3 Ag 1407 1407        
4 Au 1060 1060        
5 B1u 3117 3117        
6 B1u 1549 1549        
7 B2g 950 950        
8 B2u 3217 3217        
9 B2u 879 879        
10 B3g 3188 3188        
11 B3g 1285 1285        
12 B3u 977 977        

Unscaled Zero Point Vibrational Energy (zpe) 11218.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11218.2 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/3-21G*
ABC
4.89118 0.98208 0.81786

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
H3 0.000 0.925 1.250
H4 0.000 -0.925 1.250
H5 0.000 -0.925 -1.250
H6 0.000 0.925 -1.250

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34571.09001.09002.13362.1336
C21.34572.13362.13361.09001.0900
H31.09002.13361.84933.10962.5000
H41.09002.13361.84932.50003.1096
H52.13361.09003.10962.50001.8493
H62.13361.09002.50003.10961.8493

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.972 C1 C2 H6 121.972
C2 C1 H3 121.972 C2 C1 H4 121.972
H3 C1 H4 116.057 H5 C2 H6 116.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability