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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP3/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 MP3/CEP-31G*
 hartrees
Energy at 0K-13.525416
Energy at 298.15K-13.528490
HF Energy-13.263771
Nuclear repulsion energy19.126458
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 MP3/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 3193 3193 0.00      
2 Ag 1712 1712 0.00      
3 Ag 1368 1368 0.00      
4 Au 1023 1023 0.00      
5 B1u 3172 3172 24.58      
6 B1u 1472 1472 6.52      
7 B2g 767 767 0.00      
8 B2u 3288 3288 55.49      
9 B2u 799 799 0.91      
10 B3g 3244 3244 0.00      
11 B3g 1198 1198 0.00      
12 B3u 926 926 141.51      

Unscaled Zero Point Vibrational Energy (zpe) 11081.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11081.1 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 MP3/CEP-31G*
ABC
4.75430 0.95332 0.79409

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/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 1.257
H4 0.000 -0.938 1.257
H5 0.000 -0.938 -1.257
H6 0.000 0.938 -1.257

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.37341.09751.09752.15782.1578
C21.37342.15782.15781.09751.0975
H31.09752.15781.87573.13612.5134
H41.09752.15781.87572.51343.1361
H52.15781.09753.13612.51341.8757
H62.15781.09752.51343.13611.8757

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.290 C1 C2 H6 121.290
C2 C1 H3 121.290 C2 C1 H4 121.290
H3 C1 H4 117.420 H5 C2 H6 117.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability