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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-78.421388
Energy at 298.15K-78.424574
HF Energy-78.063987
Nuclear repulsion energy33.454238
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 CCD/cc-pVTZ
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 3184 2973 0.00      
2 Ag 1713 1600 0.00      
3 Ag 1393 1301 0.00      
4 Au 1068 997 0.00      
5 B1u 3164 2954 12.31      
6 B1u 1496 1397 8.66      
7 B2g 979 914 0.00      
8 B2u 3271 3054 19.49      
9 B2u 835 779 0.04      
10 B3g 3245 3029 0.00      
11 B3g 1257 1174 0.00      
12 B3u 991 925 91.80      

Unscaled Zero Point Vibrational Energy (zpe) 11297.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 10548.9 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 CCD/cc-pVTZ
ABC
4.92122 1.00955 0.83771

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.665
C2 0.000 0.000 -0.665
H3 0.000 0.922 1.230
H4 0.000 -0.922 1.230
H5 0.000 -0.922 -1.230
H6 0.000 0.922 -1.230

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32921.08131.08132.10682.1068
C21.32922.10682.10681.08131.0813
H31.08132.10681.84363.07402.4597
H41.08132.10681.84362.45973.0740
H52.10681.08133.07402.45971.8436
H62.10681.08132.45973.07401.8436

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.518 C1 C2 H6 121.518
C2 C1 H3 121.518 C2 C1 H4 121.518
H3 C1 H4 116.965 H5 C2 H6 116.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability