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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G
 hartrees
Energy at 0K-78.219746
Energy at 298.15K-78.222906
HF Energy-78.001695
Nuclear repulsion energy32.884735
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/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 3120 3120        
2 Ag 1665 1665        
3 Ag 1386 1386        
4 Au 1025 1025        
5 B1u 3098 3098        
6 B1u 1519 1519        
7 B2g 923 923        
8 B2u 3202 3202        
9 B2u 855 855        
10 B3g 3175 3175        
11 B3g 1262 1262        
12 B3u 965 965        

Unscaled Zero Point Vibrational Energy (zpe) 11097.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11097.6 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/6-31G
ABC
4.85364 0.96692 0.80630

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.679
C2 0.000 0.000 -0.679
H3 0.000 0.928 1.259
H4 0.000 -0.928 1.259
H5 0.000 -0.928 -1.259
H6 0.000 0.928 -1.259

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35701.09451.09452.14792.1479
C21.35702.14792.14791.09451.0945
H31.09452.14791.85643.12762.5170
H41.09452.14791.85642.51703.1276
H52.14791.09453.12762.51701.8564
H62.14791.09452.51703.12761.8564

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.000 C1 C2 H6 122.000
C2 C1 H3 122.000 C2 C1 H4 122.000
H3 C1 H4 116.000 H5 C2 H6 116.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability