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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)/CEP-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 CCSD(T)/CEP-31G*
 hartrees
Energy at 0K-13.539618
Energy at 298.15K-13.542659
HF Energy-13.262865
Nuclear repulsion energy19.036247
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)/CEP-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 3145 2966        
2 Ag 1667 1572        
3 Ag 1341 1265        
4 Au 991 935        
5 B1u 3123 2946        
6 B1u 1454 1371        
7 B2g 738 696        
8 B2u 3239 3055        
9 B2u 786 741        
10 B3g 3196 3014        
11 B3g 1181 1114        
12 B3u 899 848        

Unscaled Zero Point Vibrational Energy (zpe) 10879.9 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10260.8 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)/CEP-31G*
ABC
4.72007 0.94275 0.78580

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.691
C2 0.000 0.000 -0.691
H3 0.000 0.941 1.263
H4 0.000 -0.941 1.263
H5 0.000 -0.941 -1.263
H6 0.000 0.941 -1.263

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.38181.10121.10122.16842.1684
C21.38182.16842.16841.10121.1012
H31.10122.16841.88253.14962.5251
H41.10122.16841.88252.52513.1496
H52.16841.10123.14962.52511.8825
H62.16841.10122.52513.14961.8825

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.272 C1 C2 H6 121.272
C2 C1 H3 121.272 C2 C1 H4 121.272
H3 C1 H4 117.456 H5 C2 H6 117.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability