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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-78.502925
Energy at 298.15K-78.506095
HF Energy-78.502925
Nuclear repulsion energy33.432963
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 HSEh1PBE/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 3162 3034 0.00 194.26 0.15 0.27
2 Ag 1714 1645 0.00 11.76 0.03 0.06
3 Ag 1388 1332 0.00 31.88 0.40 0.57
4 Au 1072 1029 0.00 0.00 0.00 0.00
5 B1u 3144 3017 22.79 0.00 0.00 0.00
6 B1u 1475 1415 10.89 0.00 0.00 0.00
7 B2g 960 922 0.00 1.63 0.75 0.86
8 B2u 3249 3118 32.87 0.00 0.00 0.00
9 B2u 835 801 1.17 0.00 0.00 0.00
10 B3g 3222 3091 0.00 129.84 0.75 0.86
11 B3g 1246 1195 0.00 0.56 0.75 0.86
12 B3u 971 932 114.36 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11218.5 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10765.3 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 HSEh1PBE/6-311G*
ABC
4.90571 1.01052 0.83792

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.663
C2 0.000 0.000 -0.663
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
C11.32521.08611.08612.10992.1099
C21.32522.10992.10991.08611.0861
H31.08612.10991.84653.08332.4692
H41.08612.10991.84652.46923.0833
H52.10991.08613.08332.46921.8465
H62.10991.08612.46923.08331.8465

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.780 C1 C2 H6 121.780
C2 C1 H3 121.780 C2 C1 H4 121.780
H3 C1 H4 116.440 H5 C2 H6 116.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.436      
2 C -0.436      
3 H 0.218      
4 H 0.218      
5 H 0.218      
6 H 0.218      


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 -15.613 0.000 0.000
y 0.000 -12.117 0.000
z 0.000 0.000 -12.084
Traceless
 xyz
x -3.512 0.000 0.000
y 0.000 1.731 0.000
z 0.000 0.000 1.781
Polar
3z2-r23.563
x2-y2-3.496
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.750 0.000 0.000
y 0.000 3.089 0.000
z 0.000 0.000 4.818


<r2> (average value of r2) Å2
<r2> 23.064
(<r2>)1/2 4.803