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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP/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 B2PLYP/6-311G*
 hartrees
Energy at 0K-78.501913
Energy at 298.15K-78.505085
HF Energy-78.412343
Nuclear repulsion energy33.383988
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/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 3171 3171 0.00 194.25 0.16 0.27
2 Ag 1698 1698 0.00 7.95 0.01 0.02
3 Ag 1390 1390 0.00 31.60 0.38 0.55
4 Au 1072 1072 0.00 0.00 0.00 0.00
5 B1u 3154 3154 21.10 0.00 0.00 0.00
6 B1u 1494 1494 9.19 0.00 0.00 0.00
7 B2g 944 944 0.00 1.26 0.75 0.86
8 B2u 3260 3260 34.45 0.00 0.48 0.65
9 B2u 844 844 0.83 0.00 0.46 0.00
10 B3g 3232 3232 0.00 128.76 0.75 0.86
11 B3g 1257 1257 0.00 0.60 0.75 0.86
12 B3u 972 972 110.10 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11243.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11243.8 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/6-311G*
ABC
4.91779 1.00441 0.83406

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

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 1.236
H4 0.000 -0.922 1.236
H5 0.000 -0.922 -1.236
H6 0.000 0.922 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33101.08411.08412.11292.1129
C21.33102.11292.11291.08411.0841
H31.08412.11291.84433.08342.4711
H41.08412.11291.84432.47113.0834
H52.11291.08413.08342.47111.8443
H62.11291.08412.47113.08341.8443

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.724 C1 C2 H6 121.724
C2 C1 H3 121.724 C2 C1 H4 121.724
H3 C1 H4 116.552 H5 C2 H6 116.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.417      
2 C -0.417      
3 H 0.209      
4 H 0.209      
5 H 0.209      
6 H 0.209      


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        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.663 0.000 0.000
y 0.000 -12.300 0.000
z 0.000 0.000 -12.256
Traceless
 xyz
x -3.385 0.000 0.000
y 0.000 1.660 0.000
z 0.000 0.000 1.725
Polar
3z2-r23.450
x2-y2-3.363
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.723 0.000 0.000
y 0.000 3.086 0.000
z 0.000 0.000 4.757


<r2> (average value of r2) Å2
<r2> 23.196
(<r2>)1/2 4.816