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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B3LYP/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 B3LYP/STO-3G
 hartrees
Energy at 0K-77.622433
Energy at 298.15K-77.625560
HF Energy-77.622433
Nuclear repulsion energy33.164585
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/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 3411 3044 0.00 77.38 0.12 0.22
2 Ag 1841 1643 0.00 7.97 0.29 0.45
3 Ag 1482 1323 0.00 33.31 0.55 0.71
4 Au 1156 1032 0.00 0.00 0.00 0.00
5 B1u 3379 3016 16.20 0.00 0.00 0.00
6 B1u 1604 1431 2.85 0.00 0.00 0.00
7 B2g 1016 907 0.00 0.16 0.75 0.86
8 B2u 3550 3168 0.14 0.00 0.00 0.00
9 B2u 879 784 1.08 0.00 0.00 0.00
10 B3g 3532 3152 0.00 61.87 0.75 0.86
11 B3g 1327 1184 0.00 3.20 0.75 0.86
12 B3u 1030 919 39.89 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 12103.5 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 10801.2 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/STO-3G
ABC
4.83410 0.99477 0.82500

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.667
C2 0.000 0.000 -0.667
H3 0.000 0.930 1.249
H4 0.000 -0.930 1.249
H5 0.000 -0.930 -1.249
H6 0.000 0.930 -1.249

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33311.09711.09712.12892.1289
C21.33312.12892.12891.09711.0971
H31.09712.12891.86013.11372.4970
H41.09712.12891.86012.49703.1137
H52.12891.09713.11372.49701.8601
H62.12891.09712.49703.11371.8601

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.035 C1 C2 H6 122.035
C2 C1 H3 122.035 C2 C1 H4 122.035
H3 C1 H4 115.930 H5 C2 H6 115.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.155      
2 C -0.155      
3 H 0.077      
4 H 0.077      
5 H 0.077      
6 H 0.077      


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 -13.495 0.000 0.000
y 0.000 -11.590 0.000
z 0.000 0.000 -11.654
Traceless
 xyz
x -1.873 0.000 0.000
y 0.000 0.985 0.000
z 0.000 0.000 0.888
Polar
3z2-r21.776
x2-y2-1.906
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.405 0.000 0.000
y 0.000 1.636 0.000
z 0.000 0.000 2.681


<r2> (average value of r2) Å2
<r2> 22.675
(<r2>)1/2 4.762