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

using model chemistry: HF/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 HF/6-311G**
 hartrees
Energy at 0K-369.367539
Energy at 298.15K-369.375681
Nuclear repulsion energy113.889754
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 HF/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 3223 2928 27.22      
2 A1 3151 2863 7.75      
3 A1 2307 2096 153.62      
4 A1 1579 1434 3.09      
5 A1 1417 1287 14.23      
6 A1 1051 954 149.51      
7 A1 927 842 33.50      
8 A1 679 617 5.85      
9 A1 223 203 1.91      
10 A2 3218 2923 0.00      
11 A2 1571 1427 0.00      
12 A2 960 872 0.00      
13 A2 627 569 0.00      
14 A2 163 148 0.00      
15 B1 3220 2925 45.34      
16 B1 2292 2082 217.90      
17 B1 1583 1438 9.15      
18 B1 957 869 92.43      
19 B1 500 455 21.54      
20 B1 180 163 0.02      
21 B2 3223 2928 15.92      
22 B2 3151 2862 13.88      
23 B2 1573 1429 1.47      
24 B2 1411 1282 35.89      
25 B2 1010 917 306.12      
26 B2 752 684 16.37      
27 B2 697 633 19.40      

Unscaled Zero Point Vibrational Energy (zpe) 20820.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 18915.1 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 HF/6-311G**
ABC
0.55854 0.19512 0.16120

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.197 0.000 1.426
H3 1.197 0.000 1.426
C4 0.000 1.556 -0.512
C5 0.000 -1.556 -0.512
H6 0.000 2.449 0.105
H7 0.000 -2.449 0.105
H8 0.879 1.593 -1.152
H9 -0.879 1.593 -1.152
H10 -0.879 -1.593 -1.152
H11 0.879 -1.593 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48351.48351.88351.88352.48942.48942.49062.49062.49062.4906
H21.48352.39442.75852.75853.02913.02913.67273.04643.04643.6727
H31.48352.39442.75852.75853.02913.02913.04643.67273.67273.0464
C41.88352.75852.75853.11111.08674.05241.08721.08723.33063.3306
C51.88352.75852.75853.11114.05241.08673.33063.33061.08721.0872
H62.48943.02913.02911.08674.05244.89881.75671.75674.32354.3235
H72.48943.02913.02914.05241.08674.89884.32354.32351.75671.7567
H82.49063.67273.04641.08723.33061.75674.32351.75753.63833.1857
H92.49063.04643.67271.08723.33061.75674.32351.75753.18573.6383
H102.49063.04643.67273.33061.08724.32351.75673.63833.18571.7575
H112.49063.67273.04643.33061.08724.32351.75673.18573.63831.7575

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.020 Si1 C4 H8 111.088
Si1 C4 H9 111.088 Si1 C5 H7 111.020
Si1 C5 H10 111.088 Si1 C5 H11 111.088
H2 Si1 H3 107.610 H2 Si1 C4 109.450
H2 Si1 C5 109.450 H3 Si1 C4 109.450
H3 Si1 C5 109.450 C4 Si1 C5 111.353
H6 C4 H8 107.820 H6 C4 H9 107.820
H7 C5 H10 107.820 H7 C5 H11 107.820
H8 C4 H9 107.854 H10 C5 H11 107.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.973      
2 H -0.207      
3 H -0.207      
4 C -0.620      
5 C -0.620      
6 H 0.117      
7 H 0.117      
8 H 0.112      
9 H 0.112      
10 H 0.112      
11 H 0.112      


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 -0.659 0.659
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.985 0.000 0.000
y 0.000 -29.409 0.000
z 0.000 0.000 -30.548
Traceless
 xyz
x -0.006 0.000 0.000
y 0.000 0.857 0.000
z 0.000 0.000 -0.851
Polar
3z2-r2-1.703
x2-y2-0.576
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.400 0.000 0.000
y 0.000 7.108 0.000
z 0.000 0.000 6.719


<r2> (average value of r2) Å2
<r2> 92.637
(<r2>)1/2 9.625