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

using model chemistry: B3PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-370.509912
Energy at 298.15K-370.517788
Nuclear repulsion energy113.677014
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 B3PW91/6-311G**
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 3122 3007 11.99      
2 A1 3038 2926 4.39      
3 A1 2198 2116 118.63      
4 A1 1461 1407 4.25      
5 A1 1292 1245 13.39      
6 A1 961 925 102.68      
7 A1 866 834 36.60      
8 A1 652 628 4.36      
9 A1 207 199 0.76      
10 A2 3119 3004 0.00      
11 A2 1452 1399 0.00      
12 A2 893 860 0.00      
13 A2 587 565 0.00      
14 A2 152 146 0.00      
15 B1 3120 3005 20.57      
16 B1 2196 2115 159.73      
17 B1 1466 1411 11.58      
18 B1 888 855 79.96      
19 B1 463 446 11.40      
20 B1 170 164 0.00      
21 B2 3122 3007 6.54      
22 B2 3038 2926 7.31      
23 B2 1454 1400 2.40      
24 B2 1285 1238 34.43      
25 B2 924 889 238.33      
26 B2 724 697 14.51      
27 B2 648 624 12.54      

Unscaled Zero Point Vibrational Energy (zpe) 19747.9 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 19019.2 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 B3PW91/6-311G**
ABC
0.55859 0.19451 0.16102

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.547
H2 -1.203 0.000 1.431
H3 1.203 0.000 1.431
C4 0.000 1.557 -0.511
C5 0.000 -1.557 -0.511
H6 0.000 2.455 0.113
H7 0.000 -2.455 0.113
H8 0.885 1.595 -1.153
H9 -0.885 1.595 -1.153
H10 -0.885 -1.595 -1.153
H11 0.885 -1.595 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49331.49331.88221.88222.49292.49292.49362.49362.49362.4936
H21.49332.40692.76452.76453.03493.03493.68563.05363.05363.6856
H31.49332.40692.76452.76453.03493.03493.05363.68563.68563.0536
C41.88222.76452.76453.11401.09364.06021.09401.09403.33663.3366
C51.88222.76452.76453.11404.06021.09363.33663.33661.09401.0940
H62.49293.03493.03491.09364.06024.90991.76801.76804.33514.3351
H72.49293.03493.03494.06021.09364.90994.33514.33511.76801.7680
H82.49363.68563.05361.09403.33661.76804.33511.76933.64853.1908
H92.49363.05363.68561.09403.33661.76804.33511.76933.19083.6485
H102.49363.05363.68563.33661.09404.33511.76803.64853.19081.7693
H112.49363.68563.05363.33661.09404.33511.76803.19083.64851.7693

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.006 Si1 C4 H8 111.040
Si1 C4 H9 111.040 Si1 C5 H7 111.006
Si1 C5 H10 111.040 Si1 C5 H11 111.040
H2 Si1 H3 107.399 H2 Si1 C4 109.430
H2 Si1 C5 109.430 H3 Si1 C4 109.430
H3 Si1 C5 109.430 C4 Si1 C5 111.625
H6 C4 H8 107.841 H6 C4 H9 107.841
H7 C5 H10 107.841 H7 C5 H11 107.841
H8 C4 H9 107.927 H10 C5 H11 107.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.704      
2 H -0.128      
3 H -0.128      
4 C -0.659      
5 C -0.659      
6 H 0.149      
7 H 0.149      
8 H 0.143      
9 H 0.143      
10 H 0.143      
11 H 0.143      


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 -0.766 0.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.488 0.000 0.000
y 0.000 -28.563 0.000
z 0.000 0.000 -30.035
Traceless
 xyz
x -0.188 0.000 0.000
y 0.000 1.198 0.000
z 0.000 0.000 -1.010
Polar
3z2-r2-2.020
x2-y2-0.925
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.748 0.000 0.000
y 0.000 7.769 0.000
z 0.000 0.000 7.200


<r2> (average value of r2) Å2
<r2> 92.450
(<r2>)1/2 9.615