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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-77.606344
Energy at 298.15K-77.609487
HF Energy-77.606344
Nuclear repulsion energy33.262181
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/STO-3G
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 3455 3455 0.00 74.03 0.12 0.22
2 Ag 1876 1876 0.00 7.92 0.24 0.38
3 Ag 1500 1500 0.00 33.35 0.56 0.72
4 Au 1170 1170 0.00 0.00 0.00 0.00
5 B1u 3418 3418 21.98 0.00 0.00 0.00
6 B1u 1615 1615 3.24 0.00 0.00 0.00
7 B2g 1043 1043 0.00 0.20 0.75 0.86
8 B2u 3593 3593 0.02 0.00 0.00 0.00
9 B2u 890 890 1.08 0.00 0.00 0.00
10 B3g 3577 3577 0.00 59.50 0.75 0.86
11 B3g 1339 1339 0.00 3.28 0.75 0.86
12 B3u 1047 1047 40.82 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 12261.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12261.0 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/STO-3G
ABC
4.84429 1.00233 0.83050

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

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 0.929 1.244
H4 0.000 -0.929 1.244
H5 0.000 -0.929 -1.244
H6 0.000 0.929 -1.244

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32791.09521.09522.12212.1221
C21.32792.12212.12211.09521.0952
H31.09522.12211.85823.10522.4878
H41.09522.12211.85822.48783.1052
H52.12211.09523.10522.48781.8582
H62.12211.09522.48783.10521.8582

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.973 C1 C2 H6 121.973
C2 C1 H3 121.973 C2 C1 H4 121.973
H3 C1 H4 116.054 H5 C2 H6 116.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.158      
2 C -0.158      
3 H 0.079      
4 H 0.079      
5 H 0.079      
6 H 0.079      


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 -13.490 0.000 0.000
y 0.000 -11.569 0.000
z 0.000 0.000 -11.655
Traceless
 xyz
x -1.878 0.000 0.000
y 0.000 1.004 0.000
z 0.000 0.000 0.874
Polar
3z2-r21.748
x2-y2-1.921
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.396 0.000 0.000
y 0.000 1.618 0.000
z 0.000 0.000 2.657


<r2> (average value of r2) Å2
<r2> 22.576
(<r2>)1/2 4.751