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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-78.318906
Energy at 298.15K-78.322081
HF Energy-78.040157
Nuclear repulsion energy33.080097
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/cc-pCVDZ
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 3203 3062 0.00      
2 Ag 1687 1612 0.00      
3 Ag 1376 1316 0.00      
4 Au 1067 1020 0.00      
5 B1u 3184 3044 9.63      
6 B1u 1469 1404 6.35      
7 B2g 937 895 0.00      
8 B2u 3309 3163 16.78      
9 B2u 827 791 0.47      
10 B3g 3283 3138 0.00      
11 B3g 1238 1183 0.00      
12 B3u 974 931 81.26      

Unscaled Zero Point Vibrational Energy (zpe) 11276.4 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 10779.1 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/cc-pCVDZ
ABC
4.79135 0.98864 0.81954

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVDZ

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 0.934 1.241
H4 0.000 -0.934 1.241
H5 0.000 -0.934 -1.241
H6 0.000 0.934 -1.241

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34401.09411.09412.12932.1293
C21.34402.12932.12931.09411.0941
H31.09412.12931.86843.10732.4828
H41.09412.12931.86842.48283.1073
H52.12931.09413.10732.48281.8684
H62.12931.09412.48283.10731.8684

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.362 C1 C2 H6 121.362
C2 C1 H3 121.362 C2 C1 H4 121.362
H3 C1 H4 117.277 H5 C2 H6 117.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability