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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: wB97X-D/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 wB97X-D/3-21G
 hartrees
Energy at 0K-78.130654
Energy at 298.15K-78.133871
HF Energy-78.130654
Nuclear repulsion energy33.416846
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/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 3189 3189 0.00 157.99 0.12 0.21
2 Ag 1731 1731 0.00 6.99 0.09 0.17
3 Ag 1438 1438 0.00 34.36 0.45 0.62
4 Au 1087 1087 0.00 0.00 0.00 0.00
5 B1u 3170 3170 10.13 0.00 0.00 0.00
6 B1u 1536 1536 11.65 0.00 0.00 0.00
7 B2g 1033 1033 0.00 1.55 0.75 0.86
8 B2u 3274 3274 20.58 0.00 0.00 0.00
9 B2u 887 887 2.97 0.00 0.00 0.00
10 B3g 3244 3244 0.00 110.69 0.75 0.86
11 B3g 1294 1294 0.00 1.07 0.75 0.86
12 B3u 1008 1008 132.71 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11445.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11445.2 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/3-21G
ABC
4.91286 1.00828 0.83659

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G

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 0.923 1.235
H4 0.000 -0.923 1.235
H5 0.000 -0.923 -1.235
H6 0.000 0.923 -1.235

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32711.08541.08542.11112.1111
C21.32712.11112.11111.08541.0854
H31.08542.11111.84523.08362.4706
H41.08542.11111.84522.47063.0836
H52.11111.08543.08362.47061.8452
H62.11111.08542.47063.08361.8452

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.788 C1 C2 H6 121.788
C2 C1 H3 121.788 C2 C1 H4 121.788
H3 C1 H4 116.424 H5 C2 H6 116.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.424      
2 C -0.424      
3 H 0.212      
4 H 0.212      
5 H 0.212      
6 H 0.212      


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 -15.353 0.000 0.000
y 0.000 -11.974 0.000
z 0.000 0.000 -11.815
Traceless
 xyz
x -3.458 0.000 0.000
y 0.000 1.610 0.000
z 0.000 0.000 1.849
Polar
3z2-r23.697
x2-y2-3.378
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.918 0.000 0.000
y 0.000 2.822 0.000
z 0.000 0.000 4.364


<r2> (average value of r2) Å2
<r2> 22.942
(<r2>)1/2 4.790