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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-78.421548
Energy at 298.15K-78.424694
HF Energy-78.053525
Nuclear repulsion energy33.182358
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 MP4=FULL/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 3166 3044        
2 Ag 1664 1600        
3 Ag 1368 1315        
4 Au 1049 1009        
5 B1u 3148 3027        
6 B1u 1473 1417        
7 B2g 894 860        
8 B2u 3258 3133        
9 B2u 820 789        
10 B3g 3232 3107        
11 B3g 1229 1181        
12 B3u 954 917        

Unscaled Zero Point Vibrational Energy (zpe) 11127.6 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10699.2 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 MP4=FULL/6-311G**
ABC
4.86298 0.99101 0.82325

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
H3 0.000 0.927 1.240
H4 0.000 -0.927 1.240
H5 0.000 -0.927 -1.240
H6 0.000 0.927 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34241.08791.08792.12432.1243
C21.34242.12432.12431.08791.0879
H31.08792.12431.85463.09692.4801
H41.08792.12431.85462.48013.0969
H52.12431.08793.09692.48011.8546
H62.12431.08792.48013.09691.8546

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.528 C1 C2 H6 121.528
C2 C1 H3 121.528 C2 C1 H4 121.528
H3 C1 H4 116.944 H5 C2 H6 116.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability