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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-77.566466
Energy at 298.15K-77.569548
HF Energy-77.566466
Nuclear repulsion energy32.895339
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 BLYP/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 3307 3060 0.00 80.11 0.12 0.22
2 Ag 1775 1642 0.00 8.32 0.39 0.57
3 Ag 1439 1331 0.00 32.04 0.54 0.70
4 Au 1118 1034 0.00 0.00 0.00 0.00
5 B1u 3280 3034 9.55 0.00 0.00 0.00
6 B1u 1564 1447 2.31 0.00 0.00 0.00
7 B2g 957 885 0.00 0.07 0.75 0.86
8 B2u 3446 3188 1.04 0.00 0.00 0.00
9 B2u 858 794 1.03 0.00 0.00 0.00
10 B3g 3426 3170 0.00 62.42 0.75 0.86
11 B3g 1293 1196 0.00 3.35 0.75 0.86
12 B3u 986 913 39.24 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11723.5 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 10846.6 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 BLYP/STO-3G
ABC
4.76479 0.97765 0.81120

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
H3 0.000 0.937 1.258
H4 0.000 -0.937 1.258
H5 0.000 -0.937 -1.258
H6 0.000 0.937 -1.258

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34531.10491.10492.14632.1463
C21.34532.14632.14631.10491.1049
H31.10492.14631.87363.13772.5169
H41.10492.14631.87362.51693.1377
H52.14631.10493.13772.51691.8736
H62.14631.10492.51693.13771.8736

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.018 C1 C2 H6 122.018
C2 C1 H3 122.018 C2 C1 H4 122.018
H3 C1 H4 115.965 H5 C2 H6 115.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.151      
2 C -0.151      
3 H 0.075      
4 H 0.075      
5 H 0.075      
6 H 0.075      


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 -13.513 0.000 0.000
y 0.000 -11.589 0.000
z 0.000 0.000 -11.641
Traceless
 xyz
x -1.899 0.000 0.000
y 0.000 0.988 0.000
z 0.000 0.000 0.910
Polar
3z2-r21.821
x2-y2-1.925
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.418 0.000 0.000
y 0.000 1.668 0.000
z 0.000 0.000 2.691


<r2> (average value of r2) Å2
<r2> 22.924
(<r2>)1/2 4.788