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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-78.322258
Energy at 298.15K-78.325407
HF Energy-78.030282
Nuclear repulsion energy33.140097
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)/6-31G*
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 3170 3041        
2 Ag 1693 1624        
3 Ag 1388 1331        
4 Au 1043 1001        
5 B1u 3152 3024        
6 B1u 1501 1440        
7 B2g 910 873        
8 B2u 3253 3121        
9 B2u 839 805        
10 B3g 3230 3099        
11 B3g 1251 1200        
12 B3u 961 922        

Unscaled Zero Point Vibrational Energy (zpe) 11195.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 10739.6 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)/6-31G*
ABC
4.87500 0.98710 0.82089

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
H3 0.000 0.926 1.246
H4 0.000 -0.926 1.246
H5 0.000 -0.926 -1.246
H6 0.000 0.926 -1.246

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34301.08971.08972.12922.1292
C21.34302.12922.12921.08971.0897
H31.08972.12921.85233.10452.4914
H41.08972.12921.85232.49143.1045
H52.12921.08973.10452.49141.8523
H62.12921.08972.49143.10451.8523

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.797 C1 C2 H6 121.797
C2 C1 H3 121.797 C2 C1 H4 121.797
H3 C1 H4 116.406 H5 C2 H6 116.406
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability