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

using model chemistry: LSDA/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-369.279398
Energy at 298.15K-369.287101
Nuclear repulsion energy114.366764
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/aug-cc-pVTZ
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 3069 3040 2.46      
2 A1 2976 2948 1.94      
3 A1 2141 2121 94.92      
4 A1 1383 1370 3.88      
5 A1 1214 1202 15.16      
6 A1 908 899 74.80      
7 A1 826 818 35.26      
8 A1 661 655 2.87      
9 A1 191 189 0.35      
10 A2 3064 3035 0.00      
11 A2 1374 1361 0.00      
12 A2 854 846 0.00      
13 A2 550 544 0.00      
14 A2 150 149 0.00      
15 B1 3064 3036 4.74      
16 B1 2144 2124 123.49      
17 B1 1388 1375 10.95      
18 B1 843 835 65.34      
19 B1 437 433 7.35      
20 B1 165 163 0.00      
21 B2 3070 3041 1.49      
22 B2 2977 2949 1.46      
23 B2 1375 1362 2.45      
24 B2 1207 1195 41.91      
25 B2 873 865 191.76      
26 B2 732 725 8.32      
27 B2 604 598 9.61      

Unscaled Zero Point Vibrational Energy (zpe) 19118.4 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 18938.7 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/aug-cc-pVTZ
ABC
0.56083 0.19895 0.16440

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.544
H2 -1.207 0.000 1.433
H3 1.207 0.000 1.433
C4 0.000 1.537 -0.508
C5 0.000 -1.537 -0.508
H6 0.000 2.443 0.113
H7 0.000 -2.443 0.113
H8 0.889 1.568 -1.153
H9 -0.889 1.568 -1.153
H10 -0.889 -1.568 -1.153
H11 0.889 -1.568 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49971.49971.86181.86182.48042.48042.47502.47502.47502.4750
H21.49972.41452.75422.75423.02773.02773.67973.04083.04083.6797
H31.49972.41452.75422.75423.02773.02773.04083.67973.67973.0408
C41.86182.75422.75423.07341.09834.02761.09901.09903.29303.2930
C51.86182.75422.75423.07344.02761.09833.29303.29301.09901.0990
H62.48043.02773.02771.09834.02764.88551.77751.77754.29844.2984
H72.48043.02773.02774.02761.09834.88554.29844.29841.77751.7775
H82.47503.67973.04081.09903.29301.77754.29841.77823.60443.1352
H92.47503.04083.67971.09903.29301.77754.29841.77823.13523.6044
H102.47503.04083.67973.29301.09904.29841.77753.60443.13521.7782
H112.47503.67973.04083.29301.09904.29841.77753.13523.60441.7782

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.211 Si1 C4 H8 110.773
Si1 C4 H9 110.773 Si1 C5 H7 111.211
Si1 C5 H10 110.773 Si1 C5 H11 110.773
H2 Si1 H3 107.217 H2 Si1 C4 109.569
H2 Si1 C5 109.569 H3 Si1 C4 109.569
H3 Si1 C5 109.569 C4 Si1 C5 111.258
H6 C4 H8 107.980 H6 C4 H9 107.980
H7 C5 H10 107.980 H7 C5 H11 107.980
H8 C4 H9 107.996 H10 C5 H11 107.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.846      
2 H -0.260      
3 H -0.260      
4 C -0.756      
5 C -0.756      
6 H 0.192      
7 H 0.192      
8 H 0.200      
9 H 0.200      
10 H 0.200      
11 H 0.200      


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 -0.844 0.844
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.705 0.000 0.000
y 0.000 -28.562 0.000
z 0.000 0.000 -30.321
Traceless
 xyz
x -0.263 0.000 0.000
y 0.000 1.451 0.000
z 0.000 0.000 -1.187
Polar
3z2-r2-2.375
x2-y2-1.142
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.861 0.000 0.000
y 0.000 9.510 0.000
z 0.000 0.000 8.532


<r2> (average value of r2) Å2
<r2> 91.299
(<r2>)1/2 9.555