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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-78.305977
Energy at 298.15K-78.309152
HF Energy-78.031067
Nuclear repulsion energy33.321710
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 MP3/6-31G*
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 3223 3025 0.00      
2 Ag 1743 1636 0.00      
3 Ag 1419 1332 0.00      
4 Au 1075 1009 0.00      
5 B1u 3206 3009 13.16      
6 B1u 1522 1428 5.48      
7 B2g 945 887 0.00      
8 B2u 3307 3103 28.40      
9 B2u 852 800 0.63      
10 B3g 3284 3082 0.00      
11 B3g 1268 1190 0.00      
12 B3u 988 927 92.68      

Unscaled Zero Point Vibrational Energy (zpe) 11414.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10713.5 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 MP3/6-31G*
ABC
4.91411 0.99961 0.83065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

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 0.922 1.240
H4 0.000 -0.922 1.240
H5 0.000 -0.922 -1.240
H6 0.000 0.922 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33351.08591.08592.11782.1178
C21.33352.11782.11781.08591.0859
H31.08592.11781.84493.09032.4792
H41.08592.11781.84492.47923.0903
H52.11781.08593.09032.47921.8449
H62.11781.08592.47923.09031.8449

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.839 C1 C2 H6 121.839
C2 C1 H3 121.839 C2 C1 H4 121.839
H3 C1 H4 116.322 H5 C2 H6 116.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability