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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B3LYP/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-13.666496
Energy at 298.15K-13.669616
HF Energy-13.666496
Nuclear repulsion energy19.180683
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/CEP-31G*
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 3154 3046 0.00 202.99 0.22 0.36
2 Ag 1702 1644 0.00 20.86 0.11 0.21
3 Ag 1356 1310 0.00 34.80 0.47 0.64
4 Au 1031 996 0.00 0.00 0.00 0.00
5 B1u 3136 3028 24.12 0.00 0.00 0.00
6 B1u 1444 1394 9.19 0.00 0.00 0.00
7 B2g 912 881 0.00 8.67 0.75 0.86
8 B2u 3243 3132 54.86 0.00 0.00 0.00
9 B2u 795 768 2.13 0.00 0.00 0.00
10 B3g 3197 3087 0.00 109.97 0.75 0.86
11 B3g 1177 1137 0.00 1.55 0.75 0.86
12 B3u 952 919 163.15 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11049.3 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 10670.3 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 B3LYP/CEP-31G*
ABC
4.77514 0.96116 0.80011

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.683
C2 0.000 0.000 -0.683
H3 0.000 0.936 1.254
H4 0.000 -0.936 1.254
H5 0.000 -0.936 -1.254
H6 0.000 0.936 -1.254

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.36591.09651.09652.15162.1516
C21.36592.15162.15161.09651.0965
H31.09652.15161.87163.13012.5090
H41.09652.15161.87162.50903.1301
H52.15161.09653.13012.50901.8716
H62.15161.09652.50903.13011.8716

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.413 C1 C2 H6 121.413
C2 C1 H3 121.413 C2 C1 H4 121.413
H3 C1 H4 117.174 H5 C2 H6 117.174
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.401      
2 C -0.401      
3 H 0.200      
4 H 0.200      
5 H 0.200      
6 H 0.200      


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 -15.659 0.000 0.000
y 0.000 -11.709 0.000
z 0.000 0.000 -11.806
Traceless
 xyz
x -3.901 0.000 0.000
y 0.000 2.023 0.000
z 0.000 0.000 1.878
Polar
3z2-r23.757
x2-y2-3.949
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.650 0.000 0.000
y 0.000 2.580 0.000
z 0.000 0.000 4.958


<r2> (average value of r2) Å2
<r2> 21.685
(<r2>)1/2 4.657