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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(TQ)/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(TQ)/6-31G*
 hartrees
Energy at 0K-78.322485
Energy at 298.15K-78.325632
HF Energy-78.030321
Nuclear repulsion energy33.147457
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)/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 3173 3173        
2 Ag 1695 1695        
3 Ag 1389 1389        
4 Au 1042 1042        
5 B1u 3156 3156        
6 B1u 1502 1502        
7 B2g 909 909        
8 B2u 3256 3256        
9 B2u 839 839        
10 B3g 3232 3232        
11 B3g 1251 1251        
12 B3u 960 960        

Unscaled Zero Point Vibrational Energy (zpe) 11201.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11201.6 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(TQ)/6-31G*
ABC
4.87809 0.98748 0.82123

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
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
C11.34271.08941.08942.12882.1288
C21.34272.12882.12881.08941.0894
H31.08942.12881.85173.10392.4910
H41.08942.12881.85172.49103.1039
H52.12881.08943.10392.49101.8517
H62.12881.08942.49103.10391.8517

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.804 C1 C2 H6 121.804
C2 C1 H3 121.804 C2 C1 H4 121.804
H3 C1 H4 116.392 H5 C2 H6 116.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability