return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-78.382497
Energy at 298.15K-78.385643
HF Energy-78.053439
Nuclear repulsion energy33.164458
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 MP4/6-311G**
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 3160 3065        
2 Ag 1662 1612        
3 Ag 1367 1325        
4 Au 1048 1017        
5 B1u 3142 3047        
6 B1u 1474 1429        
7 B2g 892 865        
8 B2u 3253 3154        
9 B2u 820 795        
10 B3g 3226 3129        
11 B3g 1229 1192        
12 B3u 954 925        

Unscaled Zero Point Vibrational Energy (zpe) 11113.6 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 10776.9 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 MP4/6-311G**
ABC
4.85920 0.98975 0.82227

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
H3 0.000 0.928 1.241
H4 0.000 -0.928 1.241
H5 0.000 -0.928 -1.241
H6 0.000 0.928 -1.241

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34331.08821.08822.12542.1254
C21.34332.12542.12541.08821.0882
H31.08822.12541.85533.09822.4812
H41.08822.12541.85532.48123.0982
H52.12541.08823.09822.48121.8553
H62.12541.08822.48123.09821.8553

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.521 C1 C2 H6 121.521
C2 C1 H3 121.521 C2 C1 H4 121.521
H3 C1 H4 116.958 H5 C2 H6 116.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability