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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD(T)/3-21G*
 hartrees
Energy at 0K-77.814006
Energy at 298.15K-77.817181
HF Energy-77.598688
Nuclear repulsion energy33.047161
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 QCISD(T)/3-21G*
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 3117 2972        
2 Ag 1664 1587        
3 Ag 1397 1332        
4 Au 1042 993        
5 B1u 3097 2954        
6 B1u 1542 1470        
7 B2g 942 898        
8 B2u 3195 3047        
9 B2u 876 835        
10 B3g 3166 3020        
11 B3g 1280 1220        
12 B3u 967 922        

Unscaled Zero Point Vibrational Energy (zpe) 11141.7 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10625.8 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 QCISD(T)/3-21G*
ABC
4.87866 0.97905 0.81541

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
H3 0.000 0.926 1.252
H4 0.000 -0.926 1.252
H5 0.000 -0.926 -1.252
H6 0.000 0.926 -1.252

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34791.09131.09132.13672.1367
C21.34792.13672.13671.09131.0913
H31.09132.13671.85163.11392.5036
H41.09132.13671.85162.50363.1139
H52.13671.09133.11392.50361.8516
H62.13671.09132.50363.11391.8516

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.969 C1 C2 H6 121.969
C2 C1 H3 121.969 C2 C1 H4 121.969
H3 C1 H4 116.061 H5 C2 H6 116.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability