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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/CEP-121G*

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-121G*
 hartrees
Energy at 0K-13.562095
Energy at 298.15K-13.565214
HF Energy-13.275824
Nuclear repulsion energy19.341924
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-121G*
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 3146 3000 0.00      
2 Ag 1670 1592 0.00      
3 Ag 1364 1301 0.00      
4 Au 1033 985 0.00      
5 B1u 3127 2982 20.76      
6 B1u 1482 1414 6.46      
7 B2g 830 791 0.00      
8 B2u 3240 3090 40.21      
9 B2u 825 786 0.63      
10 B3g 3214 3065 0.00      
11 B3g 1234 1177 0.00      
12 B3u 945 901 117.38      

Unscaled Zero Point Vibrational Energy (zpe) 11054.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10542.3 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-121G*
ABC
4.84676 0.98058 0.81558

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/CEP-121G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.675
C2 0.000 0.000 -0.675
H3 0.000 0.929 1.246
H4 0.000 -0.929 1.246
H5 0.000 -0.929 -1.246
H6 0.000 0.929 -1.246

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35011.09011.09012.13352.1335
C21.35012.13352.13351.09011.0901
H31.09012.13351.85773.10762.4912
H41.09012.13351.85772.49123.1076
H52.13351.09013.10762.49121.8577
H62.13351.09012.49123.10761.8577

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.561 C1 C2 H6 121.561
C2 C1 H3 121.561 C2 C1 H4 121.561
H3 C1 H4 116.878 H5 C2 H6 116.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability