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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: BLYP/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-78.581749
Energy at 298.15K-78.584898
HF Energy-78.581749
Nuclear repulsion energy33.290057
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/cc-pVQZ
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 3062 3062 0.00      
2 Ag 1636 1636 0.00      
3 Ag 1347 1347 0.00      
4 Au 1036 1036 0.00      
5 B1u 3051 3051 20.63      
6 B1u 1446 1446 7.39      
7 B2g 943 943 0.00      
8 B2u 3143 3143 26.90      
9 B2u 818 818 0.10      
10 B3g 3115 3115 0.00      
11 B3g 1216 1216 0.00      
12 B3u 945 945 86.87      

Unscaled Zero Point Vibrational Energy (zpe) 10878.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10878.4 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/cc-pVQZ
ABC
4.88779 0.99935 0.82971

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVQZ

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 0.925 1.240
H4 0.000 -0.925 1.240
H5 0.000 -0.925 -1.240
H6 0.000 0.925 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33351.08821.08822.11932.1193
C21.33352.11932.11931.08821.0882
H31.08822.11931.84993.09412.4802
H41.08822.11931.84992.48023.0941
H52.11931.08823.09412.48021.8499
H62.11931.08822.48023.09411.8499

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.793 C1 C2 H6 121.793
C2 C1 H3 121.793 C2 C1 H4 121.793
H3 C1 H4 116.413 H5 C2 H6 116.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.200      
2 C -0.200      
3 H 0.100      
4 H 0.100      
5 H 0.100      
6 H 0.100      


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 -15.668 0.000 0.000
y 0.000 -12.625 0.000
z 0.000 0.000 -12.591
Traceless
 xyz
x -3.060 0.000 0.000
y 0.000 1.505 0.000
z 0.000 0.000 1.556
Polar
3z2-r23.111
x2-y2-3.043
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.759 0.000 0.000
y 0.000 3.655 0.000
z 0.000 0.000 5.285


<r2> (average value of r2) Å2
<r2> 23.420
(<r2>)1/2 4.839