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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CISD/cc-pVQZ
 hartrees
Energy at 0K-78.414708
Energy at 298.15K-78.417915
HF Energy-78.069651
Nuclear repulsion energy33.635260
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 CISD/cc-pVQZ
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 3233 3233 0.00      
2 Ag 1745 1745 0.00      
3 Ag 1416 1416 0.00      
4 Au 1094 1094 0.00      
5 B1u 3214 3214 12.24      
6 B1u 1519 1519 10.07      
7 B2g 1018 1018 0.00      
8 B2u 3321 3321 17.41      
9 B2u 849 849 0.01      
10 B3g 3295 3295 0.00      
11 B3g 1281 1281 0.00      
12 B3u 1017 1017 95.64      

Unscaled Zero Point Vibrational Energy (zpe) 11501.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11501.3 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 CISD/cc-pVQZ
ABC
4.96699 1.02138 0.84718

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVQZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.661
C2 0.000 0.000 -0.661
H3 0.000 0.918 1.223
H4 0.000 -0.918 1.223
H5 0.000 -0.918 -1.223
H6 0.000 0.918 -1.223

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32111.07641.07642.09552.0955
C21.32112.09552.09551.07641.0764
H31.07642.09551.83513.05842.4467
H41.07642.09551.83512.44673.0584
H52.09551.07643.05842.44671.8351
H62.09551.07642.44673.05841.8351

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.524 C1 C2 H6 121.524
C2 C1 H3 121.524 C2 C1 H4 121.524
H3 C1 H4 116.952 H5 C2 H6 116.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability