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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-78.340326
Energy at 298.15K-78.343509
HF Energy-78.038458
Nuclear repulsion energy33.418657
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 3262 3050 0.00      
2 Ag 1754 1640 0.00      
3 Ag 1421 1329 0.00      
4 Au 1084 1013 0.00      
5 B1u 3244 3033 14.44      
6 B1u 1532 1432 3.69      
7 B2g 947 886 0.00      
8 B2u 3354 3136 30.39      
9 B2u 851 796 0.17      
10 B3g 3331 3114 0.00      
11 B3g 1275 1192 0.00      
12 B3u 995 930 80.45      

Unscaled Zero Point Vibrational Energy (zpe) 11524.5 cm-1
Scaled (by 0.9349) Zero Point Vibrational Energy (zpe) 10774.3 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
4.95211 1.00376 0.83459

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 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.919 1.234
H4 0.000 -0.919 1.234
H5 0.000 -0.919 -1.234
H6 0.000 0.919 -1.234

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33271.08011.08012.11082.1108
C21.33272.11082.11081.08011.0801
H31.08012.11081.83793.07702.4679
H41.08012.11081.83792.46793.0770
H52.11081.08013.07702.46791.8379
H62.11081.08012.46793.07701.8379

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.702 C1 C2 H6 121.702
C2 C1 H3 121.702 C2 C1 H4 121.702
H3 C1 H4 116.597 H5 C2 H6 116.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability