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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP/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/6-31G*
 hartrees
Energy at 0K-78.479546
Energy at 298.15K-78.482718
HF Energy-78.394904
Nuclear repulsion energy33.341660
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/6-31G*
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 3041 0.00 179.75 0.13 0.22
2 Ag 1721 1634 0.00 5.48 0.08 0.14
3 Ag 1406 1335 0.00 33.03 0.42 0.59
4 Au 1078 1024 0.00 0.00 0.00 0.00
5 B1u 3188 3026 16.24 0.00 0.13 0.23
6 B1u 1511 1435 5.07 0.00 0.00 0.00
7 B2g 953 905 0.00 0.56 0.75 0.86
8 B2u 3288 3121 29.93 0.00 0.00 0.00
9 B2u 843 800 0.73 0.00 0.00 0.00
10 B3g 3264 3098 0.00 115.90 0.75 0.86
11 B3g 1261 1197 0.00 1.67 0.75 0.86
12 B3u 985 935 86.32 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11351.2 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 10774.6 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/6-31G*
ABC
4.91582 1.00101 0.83166

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
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
C11.33301.08501.08502.11612.1161
C21.33302.11612.11611.08501.0850
H31.08502.11611.84463.08762.4761
H41.08502.11611.84462.47613.0876
H52.11611.08503.08762.47611.8446
H62.11611.08502.47613.08761.8446

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.785 C1 C2 H6 121.785
C2 C1 H3 121.785 C2 C1 H4 121.785
H3 C1 H4 116.430 H5 C2 H6 116.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.303      
2 C -0.303      
3 H 0.151      
4 H 0.151      
5 H 0.151      
6 H 0.151      


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 -15.107 0.000 0.000
y 0.000 -12.176 0.000
z 0.000 0.000 -12.039
Traceless
 xyz
x -2.999 0.000 0.000
y 0.000 1.397 0.000
z 0.000 0.000 1.603
Polar
3z2-r23.205
x2-y2-2.931
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.242 0.000 0.000
y 0.000 2.993 0.000
z 0.000 0.000 4.484


<r2> (average value of r2) Å2
<r2> 23.051
(<r2>)1/2 4.801