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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CCSD=FULL/SDD
 hartrees
Energy at 0K-78.239337
Energy at 298.15K-78.242441
HF Energy-78.009040
Nuclear repulsion energy32.696295
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 CCSD=FULL/SDD
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 3113 3113 0.00      
2 Ag 1642 1642 0.00      
3 Ag 1361 1361 0.00      
4 Au 1007 1007 0.00      
5 B1u 3085 3085 27.38      
6 B1u 1493 1493 10.02      
7 B2g 815 815 0.00      
8 B2u 3213 3213 64.14      
9 B2u 818 818 2.37      
10 B3g 3179 3179 0.00      
11 B3g 1248 1248 0.00      
12 B3u 939 939 123.52      

Unscaled Zero Point Vibrational Energy (zpe) 10956.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10956.5 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 CCSD=FULL/SDD
ABC
4.79987 0.95456 0.79622

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/SDD

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.684
C2 0.000 0.000 -0.684
H3 0.000 0.933 1.262
H4 0.000 -0.933 1.262
H5 0.000 -0.933 -1.262
H6 0.000 0.933 -1.262

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36871.09761.09762.15852.1585
C21.36872.15852.15851.09761.0976
H31.09762.15851.86683.13922.5238
H41.09762.15851.86682.52383.1392
H52.15851.09763.13922.52381.8668
H62.15851.09762.52383.13921.8668

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.747 C1 C2 H6 121.747
C2 C1 H3 121.747 C2 C1 H4 121.747
H3 C1 H4 116.506 H5 C2 H6 116.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability