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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=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=FULL/6-31G*
 hartrees
Energy at 0K-78.321751
Energy at 298.15K-78.324918
HF Energy-78.030819
Nuclear repulsion energy33.257997
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=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 3192 3032 0.00      
2 Ag 1723 1637 0.00      
3 Ag 1405 1335 0.00      
4 Au 1060 1007 0.00      
5 B1u 3173 3014 16.89      
6 B1u 1512 1436 5.24      
7 B2g 942 894 0.00      
8 B2u 3273 3109 31.24      
9 B2u 849 806 0.57      
10 B3g 3250 3087 0.00      
11 B3g 1261 1198 0.00      
12 B3u 980 931 87.72      

Unscaled Zero Point Vibrational Energy (zpe) 11310.1 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 10742.4 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=FULL/6-31G*
ABC
4.89556 0.99573 0.82744

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
H3 0.000 0.924 1.242
H4 0.000 -0.924 1.242
H5 0.000 -0.924 -1.242
H6 0.000 0.924 -1.242

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33621.08781.08782.12182.1218
C21.33622.12182.12181.08781.0878
H31.08782.12181.84843.09602.4837
H41.08782.12181.84842.48373.0960
H52.12181.08783.09602.48371.8484
H62.12181.08782.48373.09601.8484

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.831 C1 C2 H6 121.831
C2 C1 H3 121.831 C2 C1 H4 121.831
H3 C1 H4 116.338 H5 C2 H6 116.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability