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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-78.363741
Energy at 298.15K-78.366906
HF Energy-78.038084
Nuclear repulsion energy33.306567
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/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 3230 3230        
2 Ag 1712 1712        
3 Ag 1398 1398        
4 Au 1068 1068        
5 B1u 3212 3212        
6 B1u 1518 1518        
7 B2g 920 920        
8 B2u 3325 3325        
9 B2u 840 840        
10 B3g 3301 3301        
11 B3g 1260 1260        
12 B3u 976 976        

Unscaled Zero Point Vibrational Energy (zpe) 11379.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11379.7 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/6-31G**
ABC
4.93478 0.99526 0.82822

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
H3 0.000 0.921 1.238
H4 0.000 -0.921 1.238
H5 0.000 -0.921 -1.238
H6 0.000 0.921 -1.238

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33941.08161.08162.11782.1178
C21.33942.11782.11781.08161.0816
H31.08162.11781.84113.08482.4751
H41.08162.11781.84112.47513.0848
H52.11781.08163.08482.47511.8411
H62.11781.08162.47513.08481.8411

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.669 C1 C2 H6 121.669
C2 C1 H3 121.669 C2 C1 H4 121.669
H3 C1 H4 116.661 H5 C2 H6 116.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability