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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)/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)/3-21G
 hartrees
Energy at 0K-77.813851
Energy at 298.15K-77.817030
Nuclear repulsion energy33.051273
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)/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 3089        
2 Ag 1665 1649        
3 Ag 1398 1385        
4 Au 1042 1032        
5 B1u 3099 3069        
6 B1u 1542 1528        
7 B2g 942 933        
8 B2u 3196 3166        
9 B2u 876 868        
10 B3g 3167 3138        
11 B3g 1280 1268        
12 B3u 967 958        

Unscaled Zero Point Vibrational Energy (zpe) 11145.8 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 11041.0 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)/3-21G
ABC
4.87944 0.97934 0.81564

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.252
H4 0.000 -0.926 1.252
H5 0.000 -0.926 -1.252
H6 0.000 0.926 -1.252

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34771.09121.09122.13652.1365
C21.34772.13652.13651.09121.0912
H31.09122.13651.85153.11362.5033
H41.09122.13651.85152.50333.1136
H52.13651.09123.11362.50331.8515
H62.13651.09122.50333.11361.8515

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.969 C1 C2 H6 121.969
C2 C1 H3 121.969 C2 C1 H4 121.969
H3 C1 H4 116.062 H5 C2 H6 116.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability