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

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-368.592223
Energy at 298.15K-368.600166
Nuclear repulsion energy113.394055
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 B3PW91/3-21G*
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 3121 2994 11.70      
2 A1 3039 2916 3.01      
3 A1 2232 2142 121.32      
4 A1 1528 1466 5.54      
5 A1 1360 1305 21.37      
6 A1 969 930 124.74      
7 A1 910 873 31.99      
8 A1 662 635 3.24      
9 A1 207 199 0.32      
10 A2 3117 2991 0.00      
11 A2 1519 1457 0.00      
12 A2 917 879 0.00      
13 A2 605 580 0.00      
14 A2 156 149 0.00      
15 B1 3119 2992 18.70      
16 B1 2231 2141 170.42      
17 B1 1532 1470 14.37      
18 B1 928 890 100.15      
19 B1 464 445 8.95      
20 B1 172 165 0.00      
21 B2 3121 2994 5.14      
22 B2 3039 2916 5.12      
23 B2 1521 1459 3.40      
24 B2 1355 1300 51.41      
25 B2 945 907 247.79      
26 B2 737 707 10.93      
27 B2 671 643 13.07      

Unscaled Zero Point Vibrational Energy (zpe) 20087.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19271.7 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 B3PW91/3-21G*
ABC
0.55841 0.19314 0.16013

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.546
H2 -1.202 0.000 1.433
H3 1.202 0.000 1.433
C4 0.000 1.563 -0.510
C5 0.000 -1.563 -0.510
H6 0.000 2.462 0.120
H7 0.000 -2.462 0.120
H8 0.888 1.601 -1.155
H9 -0.888 1.601 -1.155
H10 -0.888 -1.601 -1.155
H11 0.888 -1.601 -1.155

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49461.49461.88631.88632.49842.49842.49912.49912.49912.4991
H21.49462.40482.76892.76893.03843.03843.69253.05973.05973.6925
H31.49462.40482.76892.76893.03843.03843.05973.69253.69253.0597
C41.88632.76892.76893.12601.09794.07401.09821.09823.34923.3492
C51.88632.76892.76893.12604.07401.09793.34923.34921.09821.0982
H62.49843.03843.03841.09794.07404.92381.77631.77634.35024.3502
H72.49843.03843.03844.07401.09794.92384.35024.35021.77631.7763
H82.49913.69253.05971.09823.34921.77634.35021.77673.66243.2026
H92.49913.05973.69251.09823.34921.77634.35021.77673.20263.6624
H102.49913.05973.69253.34921.09824.35021.77633.66243.20261.7767
H112.49913.69253.05973.34921.09824.35021.77633.20263.66241.7767

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.913 Si1 C4 H8 110.944
Si1 C4 H9 110.944 Si1 C5 H7 110.913
Si1 C5 H10 110.944 Si1 C5 H11 110.944
H2 Si1 H3 107.129 H2 Si1 C4 109.421
H2 Si1 C5 109.421 H3 Si1 C4 109.421
H3 Si1 C5 109.421 C4 Si1 C5 111.909
H6 C4 H8 107.965 H6 C4 H9 107.965
H7 C5 H10 107.965 H7 C5 H11 107.965
H8 C4 H9 107.980 H10 C5 H11 107.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.696      
2 H -0.086      
3 H -0.086      
4 C -0.921      
5 C -0.921      
6 H 0.223      
7 H 0.223      
8 H 0.217      
9 H 0.217      
10 H 0.217      
11 H 0.217      


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 -0.862 0.862
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.254 0.000 0.000
y 0.000 -27.904 0.000
z 0.000 0.000 -29.669
Traceless
 xyz
x -0.468 0.000 0.000
y 0.000 1.558 0.000
z 0.000 0.000 -1.089
Polar
3z2-r2-2.179
x2-y2-1.351
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.665 0.000 0.000
y 0.000 6.597 0.000
z 0.000 0.000 6.043


<r2> (average value of r2) Å2
<r2> 92.587
(<r2>)1/2 9.622