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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B97D3/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B97D3/6-311G*
 hartrees
Energy at 0K-78.552700
Energy at 298.15K-78.555839
HF Energy-78.552700
Nuclear repulsion energy33.252864
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 B97D3/6-311G*
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 3082 3082 0.00 205.50 0.15 0.27
2 Ag 1660 1660 0.00 8.66 0.01 0.03
3 Ag 1358 1358 0.00 32.01 0.39 0.56
4 Au 1045 1045 0.00 0.00 0.00 0.00
5 B1u 3066 3066 33.99 0.00 0.00 0.00
6 B1u 1450 1450 7.61 0.00 0.00 0.00
7 B2g 910 910 0.00 1.14 0.75 0.86
8 B2u 3168 3168 51.03 0.00 0.00 0.00
9 B2u 823 823 0.82 0.00 0.00 0.00
10 B3g 3138 3138 0.00 140.74 0.75 0.86
11 B3g 1223 1223 0.00 0.52 0.75 0.86
12 B3u 935 935 104.34 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 10928.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10928.0 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 B97D3/6-311G*
ABC
4.87047 0.99789 0.82820

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G*

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 0.927 1.242
H4 0.000 -0.927 1.242
H5 0.000 -0.927 -1.242
H6 0.000 0.927 -1.242

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33401.09041.09042.12182.1218
C21.33402.12182.12181.09041.0904
H31.09042.12181.85323.09872.4835
H41.09042.12181.85322.48353.0987
H52.12181.09043.09872.48351.8532
H62.12181.09042.48353.09871.8532

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.809 C1 C2 H6 121.809
C2 C1 H3 121.809 C2 C1 H4 121.809
H3 C1 H4 116.381 H5 C2 H6 116.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.393      
2 C -0.393      
3 H 0.197      
4 H 0.197      
5 H 0.197      
6 H 0.197      


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 -15.524 0.000 0.000
y 0.000 -12.203 0.000
z 0.000 0.000 -12.193
Traceless
 xyz
x -3.326 0.000 0.000
y 0.000 1.656 0.000
z 0.000 0.000 1.670
Polar
3z2-r23.340
x2-y2-3.321
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.769 0.000 0.000
y 0.000 3.188 0.000
z 0.000 0.000 4.899


<r2> (average value of r2) Å2
<r2> 23.252
(<r2>)1/2 4.822