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All results from a given calculation for Zn(CH3)2 (dimethyl zinc)

using model chemistry: HF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-1856.710217
Energy at 298.15K-1856.715689
Nuclear repulsion energy162.831721
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 HF/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 3160 2852 0.00      
2 A1' 1364 1231 0.00      
3 A1' 512 462 0.00      
4 A1" 30 27 0.00      
5 A2" 3157 2850 64.90      
6 A2" 1358 1226 4.25      
7 A2" 614 554 43.25      
8 E' 3226 2911 68.05      
8 E' 3226 2911 68.05      
9 E' 1579 1425 0.28      
9 E' 1579 1425 0.28      
10 E' 756 682 101.99      
10 E' 756 682 101.99      
11 E' 119 107 7.92      
11 E' 119 107 7.92      
12 E" 3225 2911 0.00      
12 E" 3225 2911 0.00      
13 E" 1576 1423 0.00      
13 E" 1576 1423 0.00      
14 E" 660 596 0.00      
14 E" 660 596 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16237.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 14656.1 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 HF/6-31G**
ABC
2.73738 0.12902 0.12902

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.000
C2 0.000 0.000 1.972
C3 0.000 0.000 -1.972
H4 0.000 1.009 2.379
H5 0.000 1.009 -2.379
H6 -0.874 -0.505 2.379
H7 0.874 -0.505 2.379
H8 0.874 -0.505 -2.379
H9 -0.874 -0.505 -2.379

Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn11.97231.97232.58412.58412.58412.58412.58412.5841
C21.97233.94461.08804.46671.08801.08804.46674.4667
C31.97233.94464.46671.08804.46674.46671.08801.0880
H42.58411.08804.46674.75781.74791.74795.06875.0687
H52.58414.46671.08804.75785.06875.06871.74791.7479
H62.58411.08804.46671.74795.06871.74795.06874.7578
H72.58411.08804.46671.74795.06871.74794.75785.0687
H82.58414.46671.08805.06871.74795.06874.75781.7479
H92.58414.46671.08805.06871.74794.75785.06871.7479

picture of dimethyl zinc state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 H4 111.944 Zn1 C2 H6 111.944
Zn1 C2 H7 111.944 Zn1 C3 H5 111.944
Zn1 C3 H8 111.944 Zn1 C3 H9 111.944
C2 Zn1 C3 180.000 H4 C2 H6 106.889
H4 C2 H7 106.889 H5 C3 H8 106.889
H5 C3 H9 106.889 H6 C2 H7 106.889
H8 C3 H9 106.889
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.772      
2 C -0.723      
3 C -0.723      
4 H 0.112      
5 H 0.112      
6 H 0.112      
7 H 0.112      
8 H 0.112      
9 H 0.112      


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 -27.358 0.000 0.000
y 0.000 -27.358 0.000
z 0.000 0.000 -36.252
Traceless
 xyz
x 4.447 0.000 0.000
y 0.000 4.447 0.000
z 0.000 0.000 -8.894
Polar
3z2-r2-17.788
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.245 0.000 0.000
y 0.000 5.245 0.000
z 0.000 0.000 7.875


<r2> (average value of r2) Å2
<r2> 105.683
(<r2>)1/2 10.280