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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-13.420190
Energy at 298.15K-13.423309
HF Energy-13.241704
Nuclear repulsion energy19.180685
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/CEP-121G
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 3107 2929 0.00      
2 Ag 1627 1534 0.00      
3 Ag 1363 1285 0.00      
4 Au 1034 975 0.00      
5 B1u 3081 2904 25.74      
6 B1u 1498 1412 5.30      
7 B2g 782 737 0.00      
8 B2u 3215 3030 56.53      
9 B2u 832 784 1.88      
10 B3g 3184 3001 0.00      
11 B3g 1245 1174 0.00      
12 B3u 953 898 130.95      

Unscaled Zero Point Vibrational Energy (zpe) 10959.8 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10331.8 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/CEP-121G
ABC
4.81547 0.95602 0.79766

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-121G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.685
C2 0.000 0.000 -0.685
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
C11.37011.09341.09342.15412.1541
C21.37012.15412.15411.09341.0934
H31.09342.15411.86373.12962.5141
H41.09342.15411.86372.51413.1296
H52.15411.09343.12962.51411.8637
H62.15411.09342.51413.12961.8637

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.543 C1 C2 H6 121.543
C2 C1 H3 121.543 C2 C1 H4 121.543
H3 C1 H4 116.913 H5 C2 H6 116.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability