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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/CEP-31G*
 hartrees
Energy at 0K-13.501861
Energy at 298.15K-13.504939
HF Energy-13.263806
Nuclear repulsion energy19.134106
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 MP2=FULL/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 3207 3023 0.00      
2 Ag 1694 1597 0.00      
3 Ag 1369 1290 0.00      
4 Au 1035 976 0.00      
5 B1u 3185 3002 20.03      
6 B1u 1474 1389 6.80      
7 B2g 769 724 0.00      
8 B2u 3311 3121 45.32      
9 B2u 800 754 1.40      
10 B3g 3267 3080 0.00      
11 B3g 1197 1129 0.00      
12 B3u 933 880 147.18      

Unscaled Zero Point Vibrational Energy (zpe) 11119.9 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10482.7 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 MP2=FULL/CEP-31G*
ABC
4.75678 0.95307 0.79399

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.687
C2 0.000 0.000 -0.687
H3 0.000 0.938 1.255
H4 0.000 -0.938 1.255
H5 0.000 -0.938 -1.255
H6 0.000 0.938 -1.255

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37481.09591.09592.15672.1567
C21.37482.15672.15671.09591.0959
H31.09592.15671.87523.13292.5097
H41.09592.15671.87522.50973.1329
H52.15671.09593.13292.50971.8752
H62.15671.09592.50973.13291.8752

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.183 C1 C2 H6 121.183
C2 C1 H3 121.183 C2 C1 H4 121.183
H3 C1 H4 117.635 H5 C2 H6 117.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability