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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP3/6-311G**
 hartrees
Energy at 0K-78.367445
Energy at 298.15K-78.370614
HF Energy-78.054089
Nuclear repulsion energy33.322112
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 MP3/6-311G**
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 3199 3199 0.00      
2 Ag 1710 1710 0.00      
3 Ag 1393 1393 0.00      
4 Au 1067 1067 0.00      
5 B1u 3181 3181 13.24      
6 B1u 1492 1492 7.24      
7 B2g 926 926 0.00      
8 B2u 3290 3290 27.04      
9 B2u 833 833 0.19      
10 B3g 3263 3263 0.00      
11 B3g 1246 1246 0.00      
12 B3u 976 976 93.96      

Unscaled Zero Point Vibrational Energy (zpe) 11287.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11287.9 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 MP3/6-311G**
ABC
4.89092 1.00087 0.83085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
H3 0.000 0.925 1.235
H4 0.000 -0.925 1.235
H5 0.000 -0.925 -1.235
H6 0.000 0.925 -1.235

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33481.08521.08522.11562.1156
C21.33482.11562.11561.08521.0852
H31.08522.11561.84933.08622.4708
H41.08522.11561.84932.47083.0862
H52.11561.08523.08622.47081.8493
H62.11561.08522.47083.08621.8493

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 116.877 H5 C2 H6 116.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability