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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: wB97X-D/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 wB97X-D/6-31G**
 hartrees
Energy at 0K-78.561776
Energy at 298.15K-78.564957
HF Energy-78.561776
Nuclear repulsion energy33.405951
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 wB97X-D/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 3186 3186 0.00 184.03 0.12 0.22
2 Ag 1738 1738 0.00 9.18 0.06 0.11
3 Ag 1399 1399 0.00 35.71 0.43 0.60
4 Au 1076 1076 0.00 0.00 0.00 0.00
5 B1u 3166 3166 17.47 0.00 0.00 0.00
6 B1u 1485 1485 7.48 0.00 0.00 0.00
7 B2g 986 986 0.00 0.77 0.75 0.86
8 B2u 3275 3275 28.26 0.00 0.00 0.00
9 B2u 841 841 0.70 0.00 0.00 0.00
10 B3g 3251 3251 0.00 119.92 0.75 0.86
11 B3g 1247 1247 0.00 1.55 0.75 0.86
12 B3u 989 989 92.26 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11320.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11320.1 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 wB97X-D/6-31G**
ABC
4.89655 1.00861 0.83634

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
H3 0.000 0.924 1.234
H4 0.000 -0.924 1.234
H5 0.000 -0.924 -1.234
H6 0.000 0.924 -1.234

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32741.08611.08612.11102.1110
C21.32742.11102.11101.08611.0861
H31.08612.11101.84833.08382.4686
H41.08612.11101.84832.46863.0838
H52.11101.08613.08382.46861.8483
H62.11101.08612.46863.08381.8483

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.692 C1 C2 H6 121.692
C2 C1 H3 121.692 C2 C1 H4 121.692
H3 C1 H4 116.616 H5 C2 H6 116.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.253      
2 C -0.253      
3 H 0.126      
4 H 0.126      
5 H 0.126      
6 H 0.126      


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 -15.040 0.000 0.000
y 0.000 -11.982 0.000
z 0.000 0.000 -11.871
Traceless
 xyz
x -3.113 0.000 0.000
y 0.000 1.473 0.000
z 0.000 0.000 1.640
Polar
3z2-r23.280
x2-y2-3.058
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.322 0.000 0.000
y 0.000 3.068 0.000
z 0.000 0.000 4.639


<r2> (average value of r2) Å2
<r2> 22.893
(<r2>)1/2 4.785