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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/CEP-121G

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-121G
 hartrees
Energy at 0K-13.451221
Energy at 298.15K-13.454313
HF Energy-13.240902
Nuclear repulsion energy19.107477
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-121G
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 3054 3054        
2 Ag 1612 1612        
3 Ag 1339 1339        
4 Au 1001 1001        
5 B1u 3026 3026        
6 B1u 1478 1478        
7 B2g 761 761        
8 B2u 3154 3154        
9 B2u 817 817        
10 B3g 3123 3123        
11 B3g 1226 1226        
12 B3u 923 923        

Unscaled Zero Point Vibrational Energy (zpe) 10756.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10756.6 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-121G
ABC
4.78842 0.94835 0.79158

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.687
C2 0.000 0.000 -0.687
H3 0.000 0.935 1.264
H4 0.000 -0.935 1.264
H5 0.000 -0.935 -1.264
H6 0.000 0.935 -1.264

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37451.09811.09812.16342.1634
C21.37452.16342.16341.09811.0981
H31.09812.16341.86903.14372.5278
H41.09812.16341.86902.52783.1437
H52.16341.09813.14372.52781.8690
H62.16341.09812.52783.14371.8690

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.677 C1 C2 H6 121.677
C2 C1 H3 121.677 C2 C1 H4 121.677
H3 C1 H4 116.645 H5 C2 H6 116.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability