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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(TQ)/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(TQ)/LANL2DZ
 hartrees
Energy at 0K-78.215909
Energy at 298.15K-78.218988
HF Energy-78.008215
Nuclear repulsion energy32.608883
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(TQ)/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 3098 3098        
2 Ag 1622 1622        
3 Ag 1346 1346        
4 Au 992 992        
5 B1u 3071 3071        
6 B1u 1485 1485        
7 B2g 778 778        
8 B2u 3200 3200        
9 B2u 810 810        
10 B3g 3166 3166        
11 B3g 1240 1240        
12 B3u 921 921        

Unscaled Zero Point Vibrational Energy (zpe) 10865.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10865.1 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(TQ)/LANL2DZ
ABC
4.78367 0.94817 0.79132

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

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 1.265
H4 0.000 -0.935 1.265
H5 0.000 -0.935 -1.265
H6 0.000 0.935 -1.265

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37421.09911.09912.16432.1643
C21.37422.16432.16431.09911.0991
H31.09912.16431.86993.14582.5297
H41.09912.16431.86992.52973.1458
H52.16431.09913.14582.52971.8699
H62.16431.09912.52973.14581.8699

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.714 C1 C2 H6 121.714
C2 C1 H3 121.714 C2 C1 H4 121.714
H3 C1 H4 116.572 H5 C2 H6 116.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability