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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/6-311+G(3df,2pd)

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/6-311+G(3df,2pd)
 hartrees
Energy at 0K-78.424110
Energy at 298.15K-78.427285
HF Energy-78.062856
Nuclear repulsion energy33.406230
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/6-311+G(3df,2pd)
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 3169 3169 0.00      
2 Ag 1694 1694 0.00      
3 Ag 1384 1384 0.00      
4 Au 1061 1061 0.00      
5 B1u 3150 3150 12.60      
6 B1u 1489 1489 8.93      
7 B2g 967 967 0.00      
8 B2u 3259 3259 18.06      
9 B2u 834 834 0.00      
10 B3g 3233 3233 0.00      
11 B3g 1255 1255 0.00      
12 B3u 980 980 92.24      

Unscaled Zero Point Vibrational Energy (zpe) 11237.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11237.0 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/6-311+G(3df,2pd)
ABC
4.91485 1.00580 0.83493

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311+G(3df,2pd)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.922 1.232
H4 0.000 -0.922 1.232
H5 0.000 -0.922 -1.232
H6 0.000 0.922 -1.232

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33201.08201.08202.10992.1099
C21.33202.10992.10991.08201.0820
H31.08202.10991.84483.07752.4632
H41.08202.10991.84482.46323.0775
H52.10991.08203.07752.46321.8448
H62.10991.08202.46323.07751.8448

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.516 C1 C2 H6 121.516
C2 C1 H3 121.516 C2 C1 H4 121.516
H3 C1 H4 116.968 H5 C2 H6 116.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability