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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-78.579526
Energy at 298.15K-78.582712
HF Energy-78.579526
Nuclear repulsion energy33.461464
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/6-311G**
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 3159 3022 0.00 196.86 0.15 0.26
2 Ag 1715 1641 0.00 14.16 0.04 0.08
3 Ag 1389 1328 0.00 33.33 0.40 0.57
4 Au 1073 1027 0.00 0.00 0.00 0.00
5 B1u 3139 3002 18.31 0.00 0.00 0.00
6 B1u 1472 1408 11.40 0.00 0.00 0.00
7 B2g 993 949 0.00 1.94 0.75 0.86
8 B2u 3246 3105 26.41 0.00 0.00 0.00
9 B2u 841 804 0.72 0.00 0.00 0.00
10 B3g 3220 3080 0.00 128.39 0.75 0.86
11 B3g 1243 1189 0.00 0.59 0.75 0.86
12 B3u 985 942 106.49 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11236.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 10748.1 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/6-311G**
ABC
4.90015 1.01314 0.83956

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.662
C2 0.000 0.000 -0.662
H3 0.000 0.924 1.232
H4 0.000 -0.924 1.232
H5 0.000 -0.924 -1.232
H6 0.000 0.924 -1.232

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32441.08511.08512.10712.1071
C21.32442.10712.10711.08511.0851
H31.08512.10711.84763.07902.4631
H41.08512.10711.84762.46313.0790
H52.10711.08513.07902.46311.8476
H62.10711.08512.46313.07901.8476

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.645 C1 C2 H6 121.645
C2 C1 H3 121.645 C2 C1 H4 121.645
H3 C1 H4 116.709 H5 C2 H6 116.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.244      
2 C -0.244      
3 H 0.122      
4 H 0.122      
5 H 0.122      
6 H 0.122      


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 -15.414 0.000 0.000
y 0.000 -12.153 0.000
z 0.000 0.000 -12.117
Traceless
 xyz
x -3.279 0.000 0.000
y 0.000 1.613 0.000
z 0.000 0.000 1.666
Polar
3z2-r23.333
x2-y2-3.262
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.834 0.000 0.000
y 0.000 3.140 0.000
z 0.000 0.000 4.906


<r2> (average value of r2) Å2
<r2> 23.005
(<r2>)1/2 4.796