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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2=FULL/SDD
 hartrees
Energy at 0K-78.209717
Energy at 298.15K-78.212835
HF Energy-78.009613
Nuclear repulsion energy32.773377
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 MP2=FULL/SDD
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 3162 2980 0.00      
2 Ag 1643 1549 0.00      
3 Ag 1378 1299 0.00      
4 Au 1044 984 0.00      
5 B1u 3133 2954 24.07      
6 B1u 1511 1424 9.38      
7 B2g 810 763 0.00      
8 B2u 3274 3086 56.14      
9 B2u 826 778 3.05      
10 B3g 3238 3053 0.00      
11 B3g 1264 1191 0.00      
12 B3u 961 906 139.71      

Unscaled Zero Point Vibrational Energy (zpe) 11121.2 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10483.9 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 MP2=FULL/SDD
ABC
4.81599 0.95900 0.79975

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/SDD

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.684
C2 0.000 0.000 -0.684
H3 0.000 0.932 1.257
H4 0.000 -0.932 1.257
H5 0.000 -0.932 -1.257
H6 0.000 0.932 -1.257

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36711.09391.09392.15232.1523
C21.36712.15232.15231.09391.0939
H31.09392.15231.86363.12872.5131
H41.09392.15231.86362.51313.1287
H52.15231.09393.12872.51311.8636
H62.15231.09392.51313.12871.8636

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.589 C1 C2 H6 121.589
C2 C1 H3 121.589 C2 C1 H4 121.589
H3 C1 H4 116.822 H5 C2 H6 116.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability