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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/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 CCD/CEP-31G*
 hartrees
Energy at 0K-13.529288
Energy at 298.15K-13.532362
HF Energy-13.263501
Nuclear repulsion energy19.096847
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/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 3166 2986 0.00      
2 Ag 1704 1607 0.00      
3 Ag 1360 1283 0.00      
4 Au 1012 954 0.00      
5 B1u 3143 2964 27.63      
6 B1u 1464 1381 6.00      
7 B2g 783 739 0.00      
8 B2u 3258 3072 61.27      
9 B2u 796 750 0.74      
10 B3g 3215 3032 0.00      
11 B3g 1192 1124 0.00      
12 B3u 922 870 135.00      

Unscaled Zero Point Vibrational Energy (zpe) 11007.5 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10381.2 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/CEP-31G*
ABC
4.73644 0.95121 0.79213

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

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 0.940 1.259
H4 0.000 -0.940 1.259
H5 0.000 -0.940 -1.259
H6 0.000 0.940 -1.259

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37441.09991.09992.16102.1610
C21.37442.16102.16101.09991.0999
H31.09992.16101.87923.14182.5178
H41.09992.16101.87922.51783.1418
H52.16101.09993.14182.51781.8792
H62.16101.09992.51783.14181.8792

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.318 C1 C2 H6 121.318
C2 C1 H3 121.318 C2 C1 H4 121.318
H3 C1 H4 117.364 H5 C2 H6 117.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability