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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-78.606958
Energy at 298.15K-78.610128
HF Energy-78.606958
Nuclear repulsion energy33.407834
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 B3LYP/6-311G*
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 3137 3032 0.00 199.13 0.16 0.27
2 Ag 1700 1642 0.00 9.89 0.02 0.04
3 Ag 1385 1338 0.00 33.34 0.39 0.56
4 Au 1067 1031 0.00 0.00 0.00 0.00
5 B1u 3122 3017 25.25 0.00 0.00 0.00
6 B1u 1481 1432 9.33 0.00 0.00 0.00
7 B2g 956 924 0.00 1.37 0.75 0.86
8 B2u 3221 3113 39.51 0.00 0.00 0.00
9 B2u 840 812 0.77 0.00 0.00 0.00
10 B3g 3193 3085 0.00 136.12 0.75 0.86
11 B3g 1248 1206 0.00 0.52 0.75 0.86
12 B3u 967 935 108.69 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11158.5 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10782.5 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 B3LYP/6-311G*
ABC
4.91511 1.00749 0.83610

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
H3 0.000 0.922 1.237
H4 0.000 -0.922 1.237
H5 0.000 -0.922 -1.237
H6 0.000 0.922 -1.237

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32721.08581.08582.11222.1122
C21.32722.11222.11221.08581.0858
H31.08582.11221.84483.08532.4731
H41.08582.11221.84482.47313.0853
H52.11221.08583.08532.47311.8448
H62.11221.08582.47313.08531.8448

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.848 C1 C2 H6 121.848
C2 C1 H3 121.848 C2 C1 H4 121.848
H3 C1 H4 116.304 H5 C2 H6 116.304
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.406      
2 C -0.406      
3 H 0.203      
4 H 0.203      
5 H 0.203      
6 H 0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP 0.000 0.000 0.000 0.000


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.620 0.000 0.000
y 0.000 -12.281 0.000
z 0.000 0.000 -12.246
Traceless
 xyz
x -3.356 0.000 0.000
y 0.000 1.652 0.000
z 0.000 0.000 1.704
Polar
3z2-r23.408
x2-y2-3.338
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.747 0.000 0.000
y 0.000 3.123 0.000
z 0.000 0.000 4.838


<r2> (average value of r2) Å2
<r2> 23.162
(<r2>)1/2 4.813