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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)=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(T)=FULL/SDD
 hartrees
Energy at 0K-78.244029
Energy at 298.15K-78.247110
HF Energy-78.008531
Nuclear repulsion energy32.628295
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(T)=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 3098 3098        
2 Ag 1624 1624        
3 Ag 1347 1347        
4 Au 994 994        
5 B1u 3070 3070        
6 B1u 1486 1486        
7 B2g 780 780        
8 B2u 3200 3200        
9 B2u 810 810        
10 B3g 3166 3166        
11 B3g 1241 1241        
12 B3u 923 923        

Unscaled Zero Point Vibrational Energy (zpe) 10869.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10869.6 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 CCSD(T)=FULL/SDD
ABC
4.78603 0.94969 0.79244

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.686
C2 0.000 0.000 -0.686
H3 0.000 0.935 1.264
H4 0.000 -0.935 1.264
H5 0.000 -0.935 -1.264
H6 0.000 0.935 -1.264

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37281.09891.09892.16302.1630
C21.37282.16302.16301.09891.0989
H31.09892.16301.86953.14442.5283
H41.09892.16301.86952.52833.1444
H52.16301.09893.14442.52831.8695
H62.16301.09892.52833.14441.8695

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.719 C1 C2 H6 121.719
C2 C1 H3 121.719 C2 C1 H4 121.719
H3 C1 H4 116.562 H5 C2 H6 116.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability