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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-370.497600
Energy at 298.15K-370.505394
Nuclear repulsion energy112.761311
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
4/u)
Dep P Dep U
1 A1 3024 3012 18.65      
2 A1 2956 2944 6.51      
3 A1 2142 2134 120.32      
4 A1 1438 1432 2.89      
5 A1 1273 1268 8.12      
6 A1 944 941 101.88      
7 A1 854 850 31.10      
8 A1 623 620 4.68      
9 A1 203 202 0.80      
10 A2 3020 3008 0.00      
11 A2 1430 1424 0.00      
12 A2 879 875 0.00      
13 A2 581 579 0.00      
14 A2 149 148 0.00      
15 B1 3022 3010 31.41      
16 B1 2142 2133 161.82      
17 B1 1442 1437 8.95      
18 B1 874 871 71.03      
19 B1 457 456 12.23      
20 B1 166 166 0.00      
21 B2 3024 3012 10.08      
22 B2 2956 2944 10.87      
23 B2 1431 1426 1.78      
24 B2 1265 1260 21.27      
25 B2 908 904 232.25      
26 B2 692 690 17.07      
27 B2 643 641 14.39      

Unscaled Zero Point Vibrational Energy (zpe) 19269.1 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 19193.9 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
0.55079 0.19084 0.15801

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 0.552
H2 -1.208 0.000 1.439
H3 1.208 0.000 1.439
C4 0.000 1.573 -0.515
C5 0.000 -1.573 -0.515
H6 0.000 2.476 0.112
H7 0.000 -2.476 0.112
H8 0.889 1.613 -1.162
H9 -0.889 1.613 -1.162
H10 -0.889 -1.613 -1.162
H11 0.889 -1.613 -1.162

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49851.49851.90031.90032.51462.51462.51582.51582.51582.5158
H21.49852.41542.78372.78373.05753.05753.70973.07683.07683.7097
H31.49852.41542.78372.78373.05753.05753.07683.70973.70973.0768
C41.90032.78372.78373.14531.09974.09691.10011.10013.37043.3704
C51.90032.78372.78373.14534.09691.09973.37043.37041.10011.1001
H62.51463.05753.05751.09974.09694.95191.77691.77694.37454.3745
H72.51463.05753.05754.09691.09974.95194.37454.37451.77691.7769
H82.51583.70973.07681.10013.37041.77694.37451.77823.68433.2268
H92.51583.07683.70971.10013.37041.77694.37451.77823.22683.6843
H102.51583.07683.70973.37041.10014.37451.77693.68433.22681.7782
H112.51583.70973.07683.37041.10014.37451.77693.22683.68431.7782

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.075 Si1 C4 H8 111.138
Si1 C4 H9 111.138 Si1 C5 H7 111.075
Si1 C5 H10 111.138 Si1 C5 H11 111.138
H2 Si1 H3 107.401 H2 Si1 C4 109.409
H2 Si1 C5 109.409 H3 Si1 C4 109.409
H3 Si1 C5 109.409 C4 Si1 C5 111.704
H6 C4 H8 107.748 H6 C4 H9 107.748
H7 C5 H10 107.748 H7 C5 H11 107.748
H8 C4 H9 107.834 H10 C5 H11 107.834
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 0.721      
2 H -0.141      
3 H -0.141      
4 C -0.590      
5 C -0.590      
6 H 0.127      
7 H 0.127      
8 H 0.122      
9 H 0.122      
10 H 0.122      
11 H 0.122      


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 -0.744 0.744
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.108 0.000 0.000
y 0.000 -29.221 0.000
z 0.000 0.000 -30.672
Traceless
 xyz
x -0.161 0.000 0.000
y 0.000 1.169 0.000
z 0.000 0.000 -1.007
Polar
3z2-r2-2.015
x2-y2-0.886
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.971 0.000 0.000
y 0.000 8.177 0.000
z 0.000 0.000 7.498


<r2> (average value of r2) Å2
<r2> 94.175
(<r2>)1/2 9.704