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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-78.215860
Energy at 298.15K-78.219029
HF Energy-78.001992
Nuclear repulsion energy32.927014
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 3138 3138        
2 Ag 1672 1672        
3 Ag 1395 1395        
4 Au 1044 1044        
5 B1u 3114 3114        
6 B1u 1526 1526        
7 B2g 930 930        
8 B2u 3222 3222        
9 B2u 857 857        
10 B3g 3194 3194        
11 B3g 1267 1267        
12 B3u 975 975        

Unscaled Zero Point Vibrational Energy (zpe) 11165.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11165.7 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
4.86328 0.96969 0.80849

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 0.678
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
C11.35501.09341.09342.14512.1451
C21.35502.14512.14511.09341.0934
H31.09342.14511.85463.12382.5137
H41.09342.14511.85462.51373.1238
H52.14511.09343.12382.51371.8546
H62.14511.09342.51373.12381.8546

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.995 C1 C2 H6 121.995
C2 C1 H3 121.995 C2 C1 H4 121.995
H3 C1 H4 116.009 H5 C2 H6 116.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability