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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-78.578265
Energy at 298.15K-78.581445
HF Energy-78.578265
Nuclear repulsion energy33.088695
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 B3LYP/SDD
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 3169 3047 0.00 189.16 0.12 0.22
2 Ag 1677 1612 0.00 15.66 0.07 0.13
3 Ag 1387 1333 0.00 37.83 0.45 0.62
4 Au 1055 1014 0.00 0.00 0.00 0.00
5 B1u 3143 3022 18.44 0.00 0.00 0.00
6 B1u 1486 1429 17.91 0.00 0.00 0.00
7 B2g 1010 970 0.00 5.75 0.75 0.86
8 B2u 3276 3149 55.08 0.00 0.00 0.00
9 B2u 841 809 5.33 0.00 0.00 0.00
10 B3g 3238 3113 0.00 98.38 0.75 0.86
11 B3g 1246 1197 0.00 2.43 0.75 0.86
12 B3u 999 961 170.67 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11263.1 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 10827.2 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 B3LYP/SDD
ABC
4.88086 0.98141 0.81711

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
H3 0.000 0.926 1.247
H4 0.000 -0.926 1.247
H5 0.000 -0.926 -1.247
H6 0.000 0.926 -1.247

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34841.08851.08852.13252.1325
C21.34842.13252.13251.08851.0885
H31.08852.13251.85123.10582.4938
H41.08852.13251.85122.49383.1058
H52.13251.08853.10582.49381.8512
H62.13251.08852.49383.10581.8512

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.746 C1 C2 H6 121.746
C2 C1 H3 121.746 C2 C1 H4 121.746
H3 C1 H4 116.508 H5 C2 H6 116.508
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.405      
2 C -0.405      
3 H 0.203      
4 H 0.203      
5 H 0.203      
6 H 0.203      


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 -15.705 0.000 0.000
y 0.000 -11.899 0.000
z 0.000 0.000 -11.777
Traceless
 xyz
x -3.867 0.000 0.000
y 0.000 1.842 0.000
z 0.000 0.000 2.025
Polar
3z2-r24.051
x2-y2-3.806
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.310 0.000 0.000
y 0.000 2.665 0.000
z 0.000 0.000 4.683


<r2> (average value of r2) Å2
<r2> 23.300
(<r2>)1/2 4.827