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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CISD/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 CISD/CEP-121G*
 hartrees
Energy at 0K-13.539475
Energy at 298.15K-13.542630
HF Energy-13.276439
Nuclear repulsion energy19.437818
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 CISD/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 3204 2953 0.00      
2 Ag 1712 1579 0.00      
3 Ag 1395 1286 0.00      
4 Au 1063 980 0.00      
5 B1u 3183 2934 20.25      
6 B1u 1508 1390 7.13      
7 B2g 882 813 0.00      
8 B2u 3297 3039 39.18      
9 B2u 839 773 0.64      
10 B3g 3271 3015 0.00      
11 B3g 1258 1159 0.00      
12 B3u 979 902 122.71      

Unscaled Zero Point Vibrational Energy (zpe) 11295.2 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 10411.9 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 CISD/CEP-121G*
ABC
4.88708 0.99183 0.82450

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
H3 0.000 0.925 1.240
H4 0.000 -0.925 1.240
H5 0.000 -0.925 -1.240
H6 0.000 0.925 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34181.08581.08582.12262.1226
C21.34182.12262.12261.08581.0858
H31.08582.12261.85003.09322.4790
H41.08582.12261.85002.47903.0932
H52.12261.08583.09322.47901.8500
H62.12261.08582.47903.09321.8500

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.579 C1 C2 H6 121.579
C2 C1 H3 121.579 C2 C1 H4 121.579
H3 C1 H4 116.843 H5 C2 H6 116.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability