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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: BLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-78.110523
Energy at 298.15K-78.113686
HF Energy-78.110523
Nuclear repulsion energy33.136771
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/3-21G*
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 3079 3059 0.00 166.13 0.11 0.20
2 Ag 1656 1645 0.00 5.20 0.23 0.37
3 Ag 1391 1382 0.00 33.11 0.45 0.62
4 Au 1050 1043 0.00 0.00 0.00 0.00
5 B1u 3065 3045 16.73 0.00 0.00 0.00
6 B1u 1501 1491 6.20 0.00 0.00 0.00
7 B2g 942 936 0.00 0.70 0.75 0.86
8 B2u 3160 3139 33.94 0.00 0.00 0.00
9 B2u 852 846 1.99 0.00 0.00 0.00
10 B3g 3127 3106 0.00 115.05 0.75 0.86
11 B3g 1253 1245 0.00 1.31 0.75 0.86
12 B3u 951 944 99.57 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11012.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 10941.3 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/3-21G*
ABC
4.85670 0.98927 0.82186

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

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 0.928 1.248
H4 0.000 -0.928 1.248
H5 0.000 -0.928 -1.248
H6 0.000 0.928 -1.248

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33941.09321.09322.13022.1302
C21.33942.13022.13021.09321.0932
H31.09322.13021.85583.11002.4955
H41.09322.13021.85582.49553.1100
H52.13021.09323.11002.49551.8558
H62.13021.09322.49553.11001.8558

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.922 C1 C2 H6 121.922
C2 C1 H3 121.922 C2 C1 H4 121.922
H3 C1 H4 116.156 H5 C2 H6 116.156
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.342      
2 C -0.342      
3 H 0.171      
4 H 0.171      
5 H 0.171      
6 H 0.171      


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 -15.233 0.000 0.000
y 0.000 -12.214 0.000
z 0.000 0.000 -12.040
Traceless
 xyz
x -3.106 0.000 0.000
y 0.000 1.423 0.000
z 0.000 0.000 1.683
Polar
3z2-r23.367
x2-y2-3.019
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.942 0.000 0.000
y 0.000 2.901 0.000
z 0.000 0.000 4.373


<r2> (average value of r2) Å2
<r2> 23.275
(<r2>)1/2 4.824