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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-78.210899
Energy at 298.15K-78.214001
HF Energy-78.008721
Nuclear repulsion energy32.675190
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/LANL2DZ
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 3112 2968 0.00      
2 Ag 1639 1563 0.00      
3 Ag 1359 1296 0.00      
4 Au 1006 959 0.00      
5 B1u 3083 2941 26.22      
6 B1u 1492 1423 9.88      
7 B2g 816 778 0.00      
8 B2u 3212 3063 66.03      
9 B2u 818 780 2.33      
10 B3g 3178 3030 0.00      
11 B3g 1247 1189 0.00      
12 B3u 939 895 123.03      

Unscaled Zero Point Vibrational Energy (zpe) 10949.9 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10442.9 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/LANL2DZ
ABC
4.79696 0.95296 0.79502

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/LANL2DZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.685
C2 0.000 0.000 -0.685
H3 0.000 0.934 1.263
H4 0.000 -0.934 1.263
H5 0.000 -0.934 -1.263
H6 0.000 0.934 -1.263

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37011.09791.09792.15992.1599
C21.37012.15992.15991.09791.0979
H31.09792.15991.86733.14072.5253
H41.09792.15991.86732.52533.1407
H52.15991.09793.14072.52531.8673
H62.15991.09792.52533.14071.8673

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.744 C1 C2 H6 121.744
C2 C1 H3 121.744 C2 C1 H4 121.744
H3 C1 H4 116.512 H5 C2 H6 116.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability