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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/SDD

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)/SDD
 hartrees
Energy at 0K-78.216668
Energy at 298.15K-78.219749
HF Energy-78.008486
Nuclear repulsion energy32.622660
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)/SDD
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 3097 2954        
2 Ag 1623 1548        
3 Ag 1347 1285        
4 Au 994 948        
5 B1u 3070 2927        
6 B1u 1486 1417        
7 B2g 781 744        
8 B2u 3199 3051        
9 B2u 810 773        
10 B3g 3165 3018        
11 B3g 1241 1184        
12 B3u 924 881        

Unscaled Zero Point Vibrational Energy (zpe) 10868.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10364.9 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)/SDD
ABC
4.78486 0.94930 0.79214

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/SDD

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 0.935 1.264
H4 0.000 -0.935 1.264
H5 0.000 -0.935 -1.264
H6 0.000 0.935 -1.264

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37321.09901.09902.16342.1634
C21.37322.16342.16341.09901.0990
H31.09902.16341.86973.14492.5287
H41.09902.16341.86972.52873.1449
H52.16341.09903.14492.52871.8697
H62.16341.09902.52873.14491.8697

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.718 C1 C2 H6 121.718
C2 C1 H3 121.718 C2 C1 H4 121.718
H3 C1 H4 116.564 H5 C2 H6 116.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability