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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/CEP-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 QCISD/CEP-31G*
 hartrees
Energy at 0K-13.531721
Energy at 298.15K-13.534789
HF Energy-13.263299
Nuclear repulsion energy19.076885
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 QCISD/CEP-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 3161 3015 0.00      
2 Ag 1688 1610 0.00      
3 Ag 1354 1291 0.00      
4 Au 1006 959 0.00      
5 B1u 3138 2993 29.83      
6 B1u 1462 1394 6.30      
7 B2g 776 740 0.00      
8 B2u 3253 3102 64.12      
9 B2u 794 757 0.73      
10 B3g 3210 3061 0.00      
11 B3g 1189 1134 0.00      
12 B3u 918 875 133.76      

Unscaled Zero Point Vibrational Energy (zpe) 10973.5 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10465.5 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 QCISD/CEP-31G*
ABC
4.73356 0.94781 0.78969

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.689
C2 0.000 0.000 -0.689
H3 0.000 0.940 1.260
H4 0.000 -0.940 1.260
H5 0.000 -0.940 -1.260
H6 0.000 0.940 -1.260

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37751.10001.10002.16372.1637
C21.37752.16372.16371.10001.1000
H31.10002.16371.87983.14412.5202
H41.10002.16371.87982.52023.1441
H52.16371.10003.14412.52021.8798
H62.16371.10002.52023.14411.8798

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.296 C1 C2 H6 121.296
C2 C1 H3 121.296 C2 C1 H4 121.296
H3 C1 H4 117.407 H5 C2 H6 117.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability