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All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-368.557316
Energy at 298.15K-368.565579
HF Energy-368.557316
Nuclear repulsion energy113.880520
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 M06-2X/3-21G*
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 3169 3001 6.54      
2 A1 3085 2922 2.40      
3 A1 2185 2070 97.62      
4 A1 1543 1461 5.69      
5 A1 1382 1309 23.11      
6 A1 991 938 130.54      
7 A1 927 878 30.43      
8 A1 670 634 4.21      
9 A1 212 201 0.81      
10 A2 3156 2990 0.00      
11 A2 1538 1457 0.00      
12 A2 941 892 0.00      
13 A2 634 601 0.00      
14 A2 243 230 0.00      
15 B1 3157 2991 12.16      
16 B1 2186 2071 139.68      
17 B1 1550 1468 15.79      
18 B1 943 893 96.35      
19 B1 474 449 10.43      
20 B1 248 235 0.01      
21 B2 3169 3002 3.92      
22 B2 3085 2922 2.52      
23 B2 1536 1455 4.23      
24 B2 1377 1304 49.22      
25 B2 978 927 254.02      
26 B2 741 702 15.87      
27 B2 704 666 8.74      

Unscaled Zero Point Vibrational Energy (zpe) 20410.2 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 19332.5 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 M06-2X/3-21G*
ABC
0.55164 0.19714 0.16219

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.198 0.000 1.431
H3 1.198 0.000 1.431
C4 0.000 1.546 -0.515
C5 0.000 -1.546 -0.515
H6 0.000 2.454 0.099
H7 0.000 -2.454 0.099
H8 0.887 1.570 -1.159
H9 -0.887 1.570 -1.159
H10 -0.887 -1.570 -1.159
H11 0.887 -1.570 -1.159

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48451.48451.88001.88002.49582.49582.48752.48752.48752.4875
H21.48452.39612.75922.75923.03843.03843.67713.04463.04463.6771
H31.48452.39612.75922.75923.03843.03843.04463.67713.67713.0446
C41.88002.75922.75923.09221.09584.04681.09651.09653.30323.3032
C51.88002.75922.75923.09224.04681.09583.30323.30321.09651.0965
H62.49583.03843.03841.09584.04684.90771.77491.77494.30814.3081
H72.49583.03843.03844.04681.09584.90774.30814.30811.77491.7749
H82.48753.67713.04461.09653.30321.77494.30811.77443.60643.1398
H92.48753.04463.67711.09653.30321.77494.30811.77443.13983.6064
H102.48753.04463.67713.30321.09654.30811.77493.60643.13981.7744
H112.48753.67713.04463.30321.09654.30811.77493.13983.60641.7744

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.257 Si1 C4 H8 110.606
Si1 C4 H9 110.606 Si1 C5 H7 111.257
Si1 C5 H10 110.606 Si1 C5 H11 110.606
H2 Si1 H3 107.620 H2 Si1 C4 109.630
H2 Si1 C5 109.630 H3 Si1 C4 109.630
H3 Si1 C5 109.630 C4 Si1 C5 110.647
H6 C4 H8 108.119 H6 C4 H9 108.119
H7 C5 H10 108.119 H7 C5 H11 108.119
H8 C4 H9 108.019 H10 C5 H11 108.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.663      
2 H -0.072      
3 H -0.072      
4 C -0.877      
5 C -0.877      
6 H 0.209      
7 H 0.209      
8 H 0.204      
9 H 0.204      
10 H 0.204      
11 H 0.204      


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 -0.698 0.698
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.293 0.000 0.000
y 0.000 -28.301 0.000
z 0.000 0.000 -29.658
Traceless
 xyz
x -0.313 0.000 0.000
y 0.000 1.175 0.000
z 0.000 0.000 -0.861
Polar
3z2-r2-1.722
x2-y2-0.992
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.615 0.000 0.000
y 0.000 6.508 0.000
z 0.000 0.000 5.964


<r2> (average value of r2) Å2
<r2> 91.748
(<r2>)1/2 9.579