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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)
 hartrees
Energy at 0K-78.397957
Energy at 298.15K-78.401119
HF Energy-78.042312
Nuclear repulsion energy33.278368
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)/6-31G(2df,p)
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 3191 3191        
2 Ag 1675 1675        
3 Ag 1379 1379        
4 Au 1058 1058        
5 B1u 3174 3174        
6 B1u 1480 1480        
7 B2g 944 944        
8 B2u 3281 3281        
9 B2u 822 822        
10 B3g 3256 3256        
11 B3g 1245 1245        
12 B3u 974 974        

Unscaled Zero Point Vibrational Energy (zpe) 11239.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11239.2 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)/6-31G(2df,p)
ABC
4.90957 0.99564 0.82777

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.923 1.239
H4 0.000 -0.923 1.239
H5 0.000 -0.923 -1.239
H6 0.000 0.923 -1.239

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33791.08491.08492.11972.1197
C21.33792.11972.11971.08491.0849
H31.08492.11971.84583.09042.4786
H41.08492.11971.84582.47863.0904
H52.11971.08493.09042.47861.8458
H62.11971.08492.47863.09041.8458

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.715 C1 C2 H6 121.715
C2 C1 H3 121.715 C2 C1 H4 121.715
H3 C1 H4 116.569 H5 C2 H6 116.569
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability