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

using model chemistry: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-370.453733
Energy at 298.15K-370.461501
Nuclear repulsion energy112.886545
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/6-31G(2df,p)
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 3036 3019 16.04      
2 A1 2963 2947 4.23      
3 A1 2133 2121 109.36      
4 A1 1433 1425 0.56      
5 A1 1263 1256 3.58      
6 A1 944 938 88.52      
7 A1 845 840 32.20      
8 A1 623 619 3.79      
9 A1 200 199 0.18      
10 A2 3032 3016 0.00      
11 A2 1425 1417 0.00      
12 A2 876 871 0.00      
13 A2 574 570 0.00      
14 A2 153 153 0.00      
15 B1 3034 3018 25.24      
16 B1 2132 2121 147.89      
17 B1 1438 1430 3.03      
18 B1 866 861 66.30      
19 B1 453 451 6.95      
20 B1 169 168 0.01      
21 B2 3036 3019 7.06      
22 B2 2963 2947 7.39      
23 B2 1428 1420 0.34      
24 B2 1256 1249 9.09      
25 B2 908 903 211.31      
26 B2 695 691 15.94      
27 B2 634 630 8.87      

Unscaled Zero Point Vibrational Energy (zpe) 19254.3 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19148.4 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/6-31G(2df,p)
ABC
0.55487 0.19099 0.15842

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.205 0.000 1.438
H3 1.205 0.000 1.438
C4 0.000 1.572 -0.512
C5 0.000 -1.572 -0.512
H6 0.000 2.475 0.118
H7 0.000 -2.475 0.118
H8 0.890 1.616 -1.160
H9 -0.890 1.616 -1.160
H10 -0.890 -1.616 -1.160
H11 0.890 -1.616 -1.160

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49811.49811.89551.89552.51172.51172.51362.51362.51362.5136
H21.49812.41042.77902.77903.05243.05243.70753.07503.07503.7075
H31.49812.41042.77902.77903.05243.05243.07503.70753.70753.0750
C41.89552.77902.77903.14321.10134.09511.10161.10163.37203.3720
C51.89552.77902.77903.14324.09511.10133.37203.37201.10161.1016
H62.51173.05243.05241.10134.09514.94951.77861.77864.37694.3769
H72.51173.05243.05244.09511.10134.94954.37694.37691.77861.7786
H82.51363.70753.07501.10163.37201.77864.37691.77983.68913.2314
H92.51363.07503.70751.10163.37201.77864.37691.77983.23143.6891
H102.51363.07503.70753.37201.10164.37691.77863.68913.23141.7798
H112.51363.70753.07503.37201.10164.37691.77863.23143.68911.7798

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.102 Si1 C4 H8 111.221
Si1 C4 H9 111.221 Si1 C5 H7 111.102
Si1 C5 H10 111.221 Si1 C5 H11 111.221
H2 Si1 H3 107.124 H2 Si1 C4 109.393
H2 Si1 C5 109.393 H3 Si1 C4 109.393
H3 Si1 C5 109.393 C4 Si1 C5 112.020
H6 C4 H8 107.681 H6 C4 H9 107.681
H7 C5 H10 107.681 H7 C5 H11 107.681
H8 C4 H9 107.764 H10 C5 H11 107.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.112      
2 H -0.010      
3 H -0.010      
4 C -0.391      
5 C -0.391      
6 H 0.118      
7 H 0.118      
8 H 0.113      
9 H 0.113      
10 H 0.113      
11 H 0.113      


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 -0.859 0.859
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.316 0.000 0.000
y 0.000 -27.880 0.000
z 0.000 0.000 -29.746
Traceless
 xyz
x -0.503 0.000 0.000
y 0.000 1.651 0.000
z 0.000 0.000 -1.148
Polar
3z2-r2-2.295
x2-y2-1.436
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.399 0.000 0.000
y 0.000 7.814 0.000
z 0.000 0.000 6.941


<r2> (average value of r2) Å2
<r2> 93.389
(<r2>)1/2 9.664