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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP4/6-31G
 hartrees
Energy at 0K-78.213431
Energy at 298.15K-78.216599
HF Energy-78.001962
Nuclear repulsion energy32.922515
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 MP4/6-31G
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 3137 2961        
2 Ag 1672 1578        
3 Ag 1394 1316        
4 Au 1043 985        
5 B1u 3114 2939        
6 B1u 1526 1440        
7 B2g 929 877        
8 B2u 3221 3040        
9 B2u 857 809        
10 B3g 3193 3014        
11 B3g 1267 1196        
12 B3u 974 919        

Unscaled Zero Point Vibrational Energy (zpe) 11163.2 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 10535.9 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 MP4/6-31G
ABC
4.86208 0.96941 0.80826

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.678
C2 0.000 0.000 -0.678
H3 0.000 0.927 1.257
H4 0.000 -0.927 1.257
H5 0.000 -0.927 -1.257
H6 0.000 0.927 -1.257

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35521.09351.09352.14542.1454
C21.35522.14542.14541.09351.0935
H31.09352.14541.85483.12412.5140
H41.09352.14541.85482.51403.1241
H52.14541.09353.12412.51401.8548
H62.14541.09352.51403.12411.8548

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.994 C1 C2 H6 121.994
C2 C1 H3 121.994 C2 C1 H4 121.994
H3 C1 H4 116.013 H5 C2 H6 116.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability