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

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-369.210248
Energy at 298.15K-369.217953
Nuclear repulsion energy113.930558
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 LSDA/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 3097 3039 4.25      
2 A1 3000 2944 1.10      
3 A1 2158 2117 113.38      
4 A1 1428 1401 4.63      
5 A1 1261 1238 19.31      
6 A1 913 896 86.44      
7 A1 850 834 38.50      
8 A1 659 646 1.86      
9 A1 190 187 0.08      
10 A2 3092 3034 0.00      
11 A2 1417 1391 0.00      
12 A2 868 852 0.00      
13 A2 558 548 0.00      
14 A2 153 150 0.00      
15 B1 3092 3035 7.81      
16 B1 2163 2122 159.49      
17 B1 1433 1406 14.50      
18 B1 867 851 86.21      
19 B1 436 428 4.93      
20 B1 168 165 0.01      
21 B2 3097 3039 1.65      
22 B2 3001 2945 0.90      
23 B2 1420 1394 3.86      
24 B2 1254 1230 48.90      
25 B2 892 875 203.34      
26 B2 731 718 5.31      
27 B2 613 601 6.40      

Unscaled Zero Point Vibrational Energy (zpe) 19404.2 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 19041.4 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 LSDA/6-31G*
ABC
0.55968 0.19681 0.16291

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.543
H2 -1.208 0.000 1.438
H3 1.208 0.000 1.438
C4 0.000 1.545 -0.508
C5 0.000 -1.545 -0.508
H6 0.000 2.453 0.118
H7 0.000 -2.453 0.118
H8 0.892 1.581 -1.156
H9 -0.892 1.581 -1.156
H10 -0.892 -1.581 -1.156
H11 0.892 -1.581 -1.156

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50371.50371.86851.86852.48942.48942.48572.48572.48572.4857
H21.50372.41632.76282.76283.03623.03623.69273.05393.05393.6927
H31.50372.41632.76282.76283.03623.03623.05393.69273.69273.0539
C41.86852.76282.76283.09051.10254.04681.10301.10303.31463.3146
C51.86852.76282.76283.09054.04681.10253.31463.31461.10301.1030
H62.48943.03623.03621.10254.04684.90581.78291.78294.32294.3229
H72.48943.03623.03624.04681.10254.90584.32294.32291.78291.7829
H82.48573.69273.05391.10303.31461.78294.32291.78373.62983.1613
H92.48573.05393.69271.10303.31461.78294.32291.78373.16133.6298
H102.48573.05393.69273.31461.10304.32291.78293.62983.16131.7837
H112.48573.69273.05393.31461.10304.32291.78293.16133.62981.7837

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.210 Si1 C4 H8 110.910
Si1 C4 H9 110.910 Si1 C5 H7 111.210
Si1 C5 H10 110.910 Si1 C5 H11 110.910
H2 Si1 H3 106.923 H2 Si1 C4 109.555
H2 Si1 C5 109.555 H3 Si1 C4 109.555
H3 Si1 C5 109.555 C4 Si1 C5 111.586
H6 C4 H8 107.882 H6 C4 H9 107.882
H7 C5 H10 107.882 H7 C5 H11 107.882
H8 C4 H9 107.904 H10 C5 H11 107.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.311      
2 H -0.036      
3 H -0.036      
4 C -0.718      
5 C -0.718      
6 H 0.204      
7 H 0.204      
8 H 0.197      
9 H 0.197      
10 H 0.197      
11 H 0.197      


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 -0.962 0.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.138 0.000 0.000
y 0.000 -27.455 0.000
z 0.000 0.000 -29.546
Traceless
 xyz
x -0.637 0.000 0.000
y 0.000 1.887 0.000
z 0.000 0.000 -1.249
Polar
3z2-r2-2.498
x2-y2-1.683
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.159 0.000 0.000
y 0.000 7.264 0.000
z 0.000 0.000 6.652


<r2> (average value of r2) Å2
<r2> 91.439
(<r2>)1/2 9.562