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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/CEP-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/CEP-31G
 hartrees
Energy at 0K-13.424189
Energy at 298.15K-13.427239
HF Energy-13.232184
Nuclear repulsion energy18.893436
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-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 3113 3113        
2 Ag 1635 1635        
3 Ag 1340 1340        
4 Au 988 988        
5 B1u 3084 3084        
6 B1u 1470 1470        
7 B2g 731 731        
8 B2u 3210 3210        
9 B2u 799 799        
10 B3g 3165 3165        
11 B3g 1196 1196        
12 B3u 906 906        

Unscaled Zero Point Vibrational Energy (zpe) 10817.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10817.9 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=FULL/CEP-31G
ABC
4.69888 0.92232 0.77099

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.699
C2 0.000 0.000 -0.699
H3 0.000 0.943 1.276
H4 0.000 -0.943 1.276
H5 0.000 -0.943 -1.276
H6 0.000 0.943 -1.276

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.39701.10631.10632.18862.1886
C21.39702.18862.18861.10631.1063
H31.10632.18861.88673.17432.5528
H41.10632.18861.88672.55283.1743
H52.18861.10633.17432.55281.8867
H62.18861.10632.55283.17431.8867

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.491 C1 C2 H6 121.491
C2 C1 H3 121.491 C2 C1 H4 121.491
H3 C1 H4 117.018 H5 C2 H6 117.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability