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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-78.482293
Energy at 298.15K-78.485466
HF Energy-78.394916
Nuclear repulsion energy33.348553
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 B2PLYP=FULL/6-31G*
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 3204 3039 0.00 179.65 0.13 0.22
2 Ag 1722 1633 0.00 5.48 0.08 0.14
3 Ag 1406 1334 0.00 33.00 0.42 0.59
4 Au 1079 1023 0.00 0.00 0.00 0.00
5 B1u 3188 3023 16.22 0.00 0.13 0.23
6 B1u 1512 1434 5.10 0.00 0.00 0.00
7 B2g 955 905 0.00 0.55 0.75 0.86
8 B2u 3289 3119 29.83 0.00 0.00 0.00
9 B2u 843 800 0.73 0.00 0.00 0.00
10 B3g 3264 3096 0.00 115.83 0.75 0.86
11 B3g 1261 1196 0.00 1.67 0.75 0.86
12 B3u 986 935 86.34 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11353.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 10767.8 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 B2PLYP=FULL/6-31G*
ABC
4.91687 1.00154 0.83205

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.922 1.238
H4 0.000 -0.922 1.238
H5 0.000 -0.922 -1.238
H6 0.000 0.922 -1.238

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33261.08491.08492.11572.1157
C21.33262.11572.11571.08491.0849
H31.08492.11571.84443.08722.4756
H41.08492.11571.84442.47563.0872
H52.11571.08493.08722.47561.8444
H62.11571.08492.47563.08721.8444

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.787 C1 C2 H6 121.787
C2 C1 H3 121.787 C2 C1 H4 121.787
H3 C1 H4 116.426 H5 C2 H6 116.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability