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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-78.309952
Energy at 298.15K-78.313121
HF Energy-78.030850
Nuclear repulsion energy33.266683
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 CCD/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 3198 3027 0.00      
2 Ag 1731 1638 0.00      
3 Ag 1409 1334 0.00      
4 Au 1062 1005 0.00      
5 B1u 3179 3009 14.62      
6 B1u 1514 1433 4.98      
7 B2g 944 894 0.00      
8 B2u 3280 3105 30.24      
9 B2u 849 803 0.56      
10 B3g 3257 3083 0.00      
11 B3g 1262 1194 0.00      
12 B3u 981 929 89.02      

Unscaled Zero Point Vibrational Energy (zpe) 11333.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 10726.8 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 CCD/6-31G*
ABC
4.89578 0.99653 0.82800

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
H3 0.000 0.924 1.242
H4 0.000 -0.924 1.242
H5 0.000 -0.924 -1.242
H6 0.000 0.924 -1.242

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33551.08791.08792.12132.1213
C21.33552.12132.12131.08791.0879
H31.08792.12131.84843.09562.4832
H41.08792.12131.84842.48323.0956
H52.12131.08793.09562.48321.8484
H62.12131.08792.48323.09561.8484

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.837 C1 C2 H6 121.837
C2 C1 H3 121.837 C2 C1 H4 121.837
H3 C1 H4 116.327 H5 C2 H6 116.327
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability