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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-77.810196
Energy at 298.15K-77.813383
HF Energy-77.598965
Nuclear repulsion energy33.090587
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 MP4/3-21G
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 3042        
2 Ag 1672 1621        
3 Ag 1406 1364        
4 Au 1060 1028        
5 B1u 3116 3022        
6 B1u 1549 1502        
7 B2g 949 921        
8 B2u 3217 3119        
9 B2u 878 852        
10 B3g 3187 3091        
11 B3g 1285 1246        
12 B3u 976 947        

Unscaled Zero Point Vibrational Energy (zpe) 11215.9 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 10877.2 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 MP4/3-21G
ABC
4.88992 0.98180 0.81763

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

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
C11.34601.09011.09012.13392.1339
C21.34602.13392.13391.09011.0901
H31.09012.13391.84953.11002.5003
H41.09012.13391.84952.50033.1100
H52.13391.09013.11002.50031.8495
H62.13391.09012.50033.11001.8495

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.970 C1 C2 H6 121.970
C2 C1 H3 121.970 C2 C1 H4 121.970
H3 C1 H4 116.059 H5 C2 H6 116.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability