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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-77.816904
Energy at 298.15K-77.820080
HF Energy-77.598746
Nuclear repulsion energy33.056079
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/3-21G*
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 3118 3118        
2 Ag 1665 1665        
3 Ag 1398 1398        
4 Au 1042 1042        
5 B1u 3099 3099        
6 B1u 1542 1542        
7 B2g 943 943        
8 B2u 3197 3197        
9 B2u 876 876        
10 B3g 3168 3168        
11 B3g 1280 1280        
12 B3u 968 968        

Unscaled Zero Point Vibrational Energy (zpe) 11148.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11148.5 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(T)=FULL/3-21G*
ABC
4.88081 0.97964 0.81588

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
H3 0.000 0.926 1.251
H4 0.000 -0.926 1.251
H5 0.000 -0.926 -1.251
H6 0.000 0.926 -1.251

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34751.09111.09112.13622.1362
C21.34752.13622.13621.09111.0911
H31.09112.13621.85123.11322.5029
H41.09112.13621.85122.50293.1132
H52.13621.09113.11322.50291.8512
H62.13621.09112.50293.11321.8512

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.971 C1 C2 H6 121.971
C2 C1 H3 121.971 C2 C1 H4 121.971
H3 C1 H4 116.058 H5 C2 H6 116.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability