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

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-370.555431
Energy at 298.15K-370.563320
Nuclear repulsion energy113.854302
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 mPW1PW91/6-311G**
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 3141 3005 11.56      
2 A1 3055 2922 4.21      
3 A1 2210 2114 117.41      
4 A1 1467 1404 4.26      
5 A1 1298 1242 14.13      
6 A1 965 923 103.76      
7 A1 869 832 36.76      
8 A1 658 629 4.24      
9 A1 207 198 0.79      
10 A2 3137 3001 0.00      
11 A2 1459 1396 0.00      
12 A2 896 858 0.00      
13 A2 587 561 0.00      
14 A2 152 145 0.00      
15 B1 3138 3002 19.95      
16 B1 2207 2112 158.54      
17 B1 1472 1408 11.75      
18 B1 891 853 80.68      
19 B1 464 443 11.51      
20 B1 170 163 0.00      
21 B2 3141 3005 6.40      
22 B2 3055 2922 6.85      
23 B2 1460 1397 2.46      
24 B2 1291 1235 36.13      
25 B2 927 887 239.69      
26 B2 730 698 13.83      
27 B2 648 620 12.60      

Unscaled Zero Point Vibrational Energy (zpe) 19846.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18987.6 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 mPW1PW91/6-311G**
ABC
0.55950 0.19532 0.16160

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.547
H2 -1.202 0.000 1.429
H3 1.202 0.000 1.429
C4 0.000 1.554 -0.511
C5 0.000 -1.554 -0.511
H6 0.000 2.451 0.112
H7 0.000 -2.451 0.112
H8 0.884 1.591 -1.152
H9 -0.884 1.591 -1.152
H10 -0.884 -1.591 -1.152
H11 0.884 -1.591 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49171.49171.87921.87922.48922.48922.48942.48942.48942.4894
H21.49172.40492.76102.76103.03123.03123.68063.04903.04903.6806
H31.49172.40492.76102.76103.03123.03123.04903.68063.68063.0490
C41.87922.76102.76103.10741.09224.05281.09261.09263.32883.3288
C51.87922.76102.76103.10744.05281.09223.32883.32881.09261.0926
H62.48923.03123.03121.09224.05284.90211.76611.76614.32624.3262
H72.48923.03123.03124.05281.09224.90214.32624.32621.76611.7661
H82.48943.68063.04901.09263.32881.76614.32621.76733.63963.1818
H92.48943.04903.68061.09263.32881.76614.32621.76733.18183.6396
H102.48943.04903.68063.32881.09264.32621.76613.63963.18181.7673
H112.48943.68063.04903.32881.09264.32621.76613.18183.63961.7673

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.013 Si1 C4 H8 111.004
Si1 C4 H9 111.004 Si1 C5 H7 111.013
Si1 C5 H10 111.004 Si1 C5 H11 111.004
H2 Si1 H3 107.429 H2 Si1 C4 109.444
H2 Si1 C5 109.444 H3 Si1 C4 109.444
H3 Si1 C5 109.444 C4 Si1 C5 111.543
H6 C4 H8 107.867 H6 C4 H9 107.867
H7 C5 H10 107.867 H7 C5 H11 107.867
H8 C4 H9 107.945 H10 C5 H11 107.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.701      
2 H -0.126      
3 H -0.126      
4 C -0.661      
5 C -0.661      
6 H 0.149      
7 H 0.149      
8 H 0.144      
9 H 0.144      
10 H 0.144      
11 H 0.144      


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 -0.762 0.762
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.479 0.000 0.000
y 0.000 -28.555 0.000
z 0.000 0.000 -30.020
Traceless
 xyz
x -0.191 0.000 0.000
y 0.000 1.194 0.000
z 0.000 0.000 -1.003
Polar
3z2-r2-2.006
x2-y2-0.924
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.707 0.000 0.000
y 0.000 7.704 0.000
z 0.000 0.000 7.149


<r2> (average value of r2) Å2
<r2> 92.183
(<r2>)1/2 9.601