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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-77.781314
Energy at 298.15K-77.784525
HF Energy-77.599705
Nuclear repulsion energy33.224535
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 MP2/3-21G
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 3193 3048 0.00 153.03 0.12 0.21
2 Ag 1694 1617 0.00 7.08 0.66 0.80
3 Ag 1434 1369 0.00 22.26 0.43 0.60
4 Au 1092 1042 0.00 0.00 0.00 0.00
5 B1u 3174 3030 12.36 0.00 0.00 0.00
6 B1u 1572 1501 4.57 0.00 0.00 0.00
7 B2g 981 936 0.00 0.23 0.75 0.86
8 B2u 3279 3130 26.35 0.00 0.00 0.00
9 B2u 893 853 1.80 0.00 0.00 0.00
10 B3g 3250 3102 0.00 99.27 0.75 0.86
11 B3g 1305 1245 0.00 1.32 0.75 0.86
12 B3u 1005 960 104.10 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11435.9 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 10915.5 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 MP2/3-21G
ABC
4.91967 0.99025 0.82433

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
H3 0.000 0.922 1.244
H4 0.000 -0.922 1.244
H5 0.000 -0.922 -1.244
H6 0.000 0.922 -1.244

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34091.08571.08572.12462.1246
C21.34092.12462.12461.08571.0857
H31.08572.12461.84393.09632.4874
H41.08572.12461.84392.48743.0963
H52.12461.08573.09632.48741.8439
H62.12461.08572.48743.09631.8439

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.874 C1 C2 H6 121.874
C2 C1 H3 121.874 C2 C1 H4 121.874
H3 C1 H4 116.253 H5 C2 H6 116.253
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability