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

using model chemistry: BLYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-370.485685
Energy at 298.15K-370.493468
Nuclear repulsion energy112.734341
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3019 3012 22.85      
2 A1 2954 2947 7.44      
3 A1 2137 2132 125.11      
4 A1 1457 1453 3.85      
5 A1 1294 1291 9.52      
6 A1 945 943 108.46      
7 A1 862 860 30.52      
8 A1 625 624 4.42      
9 A1 202 201 0.78      
10 A2 3016 3008 0.00      
11 A2 1448 1444 0.00      
12 A2 884 882 0.00      
13 A2 586 585 0.00      
14 A2 145 145 0.00      
15 B1 3017 3010 38.09      
16 B1 2136 2130 168.80      
17 B1 1462 1458 11.15      
18 B1 883 881 74.77      
19 B1 456 455 12.59      
20 B1 163 163 0.00      
21 B2 3019 3012 12.04      
22 B2 2954 2946 13.38      
23 B2 1450 1446 2.30      
24 B2 1286 1282 25.15      
25 B2 912 910 238.36      
26 B2 695 694 16.41      
27 B2 648 646 14.70      

Unscaled Zero Point Vibrational Energy (zpe) 19327.2 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 19278.8 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/6-311G*
ABC
0.55182 0.19054 0.15785

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.207 0.000 1.439
H3 1.207 0.000 1.439
C4 0.000 1.573 -0.514
C5 0.000 -1.573 -0.514
H6 0.000 2.479 0.111
H7 0.000 -2.479 0.111
H8 0.888 1.620 -1.163
H9 -0.888 1.620 -1.163
H10 -0.888 -1.620 -1.163
H11 0.888 -1.620 -1.163

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49851.49851.89961.89962.51742.51742.51942.51942.51942.5194
H21.49852.41382.78302.78303.06013.06013.71213.08123.08123.7121
H31.49852.41382.78302.78303.06013.06013.08123.71213.71213.0812
C41.89962.78302.78303.14641.10024.09991.10061.10063.37693.3769
C51.89962.78302.78303.14644.09991.10023.37693.37691.10061.1006
H62.51743.06013.06011.10024.09994.95751.77451.77454.38264.3826
H72.51743.06013.06014.09991.10024.95754.38264.38261.77451.7745
H82.51943.71213.08121.10063.37691.77454.38261.77563.69403.2393
H92.51943.08123.71211.10063.37691.77454.38261.77563.23933.6940
H102.51943.08123.71213.37691.10064.38261.77453.69403.23931.7756
H112.51943.71213.08123.37691.10064.38261.77453.23933.69401.7756

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.301 Si1 C4 H8 111.428
Si1 C4 H9 111.428 Si1 C5 H7 111.301
Si1 C5 H10 111.428 Si1 C5 H11 111.428
H2 Si1 H3 107.300 H2 Si1 C4 109.402
H2 Si1 C5 109.402 H3 Si1 C4 109.402
H3 Si1 C5 109.402 C4 Si1 C5 111.824
H6 C4 H8 107.466 H6 C4 H9 107.466
H7 C5 H10 107.466 H7 C5 H11 107.466
H8 C4 H9 107.539 H10 C5 H11 107.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.723      
2 H -0.096      
3 H -0.096      
4 C -0.907      
5 C -0.907      
6 H 0.217      
7 H 0.217      
8 H 0.212      
9 H 0.212      
10 H 0.212      
11 H 0.212      


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 -0.756 0.756
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.140 0.000 0.000
y 0.000 -29.287 0.000
z 0.000 0.000 -30.743
Traceless
 xyz
x -0.126 0.000 0.000
y 0.000 1.155 0.000
z 0.000 0.000 -1.029
Polar
3z2-r2-2.058
x2-y2-0.854
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.840 0.000 0.000
y 0.000 7.993 0.000
z 0.000 0.000 7.348


<r2> (average value of r2) Å2
<r2> 94.310
(<r2>)1/2 9.711