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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-78.537126
Energy at 298.15K-78.540254
HF Energy-78.537126
Nuclear repulsion energy33.096057
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 BLYP/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 3082 3057 0.00 190.44 0.12 0.22
2 Ag 1664 1651 0.00 5.14 0.08 0.16
3 Ag 1359 1348 0.00 34.66 0.43 0.60
4 Au 1040 1032 0.00 0.00 0.00 0.00
5 B1u 3069 3044 22.00 0.00 0.00 0.00
6 B1u 1458 1447 3.87 0.00 0.00 0.00
7 B2g 907 900 0.00 0.27 0.75 0.86
8 B2u 3161 3135 39.96 0.00 0.00 0.00
9 B2u 815 808 0.72 0.00 0.00 0.00
10 B3g 3134 3109 0.00 126.06 0.75 0.86
11 B3g 1217 1207 0.00 1.87 0.75 0.86
12 B3u 940 933 74.19 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 10923.0 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 10834.5 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 BLYP/6-31G*
ABC
4.84132 0.98715 0.81996

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
H3 0.000 0.929 1.249
H4 0.000 -0.929 1.249
H5 0.000 -0.929 -1.249
H6 0.000 0.929 -1.249

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34081.09481.09482.13272.1327
C21.34082.13272.13271.09481.0948
H31.09482.13271.85883.11392.4982
H41.09482.13271.85882.49823.1139
H52.13271.09483.11392.49821.8588
H62.13271.09482.49823.11391.8588

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.909 C1 C2 H6 121.909
C2 C1 H3 121.909 C2 C1 H4 121.909
H3 C1 H4 116.182 H5 C2 H6 116.182
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.249      
2 C -0.249      
3 H 0.125      
4 H 0.125      
5 H 0.125      
6 H 0.125      


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 -14.991 0.000 0.000
y 0.000 -12.205 0.000
z 0.000 0.000 -12.109
Traceless
 xyz
x -2.835 0.000 0.000
y 0.000 1.345 0.000
z 0.000 0.000 1.489
Polar
3z2-r22.978
x2-y2-2.787
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.275 0.000 0.000
y 0.000 3.106 0.000
z 0.000 0.000 4.600


<r2> (average value of r2) Å2
<r2> 23.273
(<r2>)1/2 4.824