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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-78.335537
Energy at 298.15K-78.338704
HF Energy-78.046814
Nuclear repulsion energy33.315660
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 3190 3190 0.00      
2 Ag 1715 1715 0.00      
3 Ag 1396 1396 0.00      
4 Au 1066 1066 0.00      
5 B1u 3173 3173 14.27      
6 B1u 1498 1498 9.95      
7 B2g 923 923 0.00      
8 B2u 3280 3280 28.48      
9 B2u 846 846 0.83      
10 B3g 3255 3255 0.00      
11 B3g 1259 1259 0.00      
12 B3u 971 971 113.32      

Unscaled Zero Point Vibrational Energy (zpe) 11285.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11285.7 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 MP3/6-311G*
ABC
4.90146 0.99971 0.83035

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 0.924 1.238
H4 0.000 -0.924 1.238
H5 0.000 -0.924 -1.238
H6 0.000 0.924 -1.238

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33471.08551.08552.11702.1170
C21.33472.11702.11701.08551.0855
H31.08552.11701.84733.08842.4750
H41.08552.11701.84732.47503.0884
H52.11701.08553.08842.47501.8473
H62.11701.08552.47503.08841.8473

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.686 C1 C2 H6 121.686
C2 C1 H3 121.686 C2 C1 H4 121.686
H3 C1 H4 116.628 H5 C2 H6 116.628
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability