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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-370.498012
Energy at 298.15K-370.505874
Nuclear repulsion energy113.662120
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
(Å4/u)
Dep P Dep U
1 A1 3118 3002 15.49      
2 A1 3038 2925 5.43      
3 A1 2194 2112 122.77      
4 A1 1483 1427 5.51      
5 A1 1317 1268 15.23      
6 A1 962 926 109.85      
7 A1 876 844 36.30      
8 A1 655 631 4.07      
9 A1 205 197 0.74      
10 A2 3114 2998 0.00      
11 A2 1474 1419 0.00      
12 A2 899 865 0.00      
13 A2 592 570 0.00      
14 A2 147 141 0.00      
15 B1 3116 3000 26.34      
16 B1 2190 2109 166.07      
17 B1 1488 1432 14.37      
18 B1 898 864 84.32      
19 B1 461 444 11.77      
20 B1 166 160 0.00      
21 B2 3118 3002 8.32      
22 B2 3038 2924 9.68      
23 B2 1475 1420 3.13      
24 B2 1309 1260 39.22      
25 B2 928 894 245.65      
26 B2 727 700 13.34      
27 B2 652 628 13.15      

Unscaled Zero Point Vibrational Energy (zpe) 19819.4 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 19080.1 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 B3PW91/6-311G*
ABC
0.55926 0.19434 0.16090

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 0.546
H2 -1.202 0.000 1.432
H3 1.202 0.000 1.432
C4 0.000 1.557 -0.510
C5 0.000 -1.557 -0.510
H6 0.000 2.458 0.111
H7 0.000 -2.458 0.111
H8 0.883 1.601 -1.155
H9 -0.883 1.601 -1.155
H10 -0.883 -1.601 -1.155
H11 0.883 -1.601 -1.155

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49321.49321.88141.88142.49622.49622.49722.49722.49722.4972
H21.49322.40482.76412.76413.03863.03863.68803.05863.05863.6880
H31.49322.40482.76412.76413.03863.03863.05863.68803.68803.0586
C41.88142.76412.76413.11391.09384.06251.09421.09423.34173.3417
C51.88142.76412.76413.11394.06251.09383.34173.34171.09421.0942
H62.49623.03863.03861.09384.06254.91571.76481.76484.34204.3420
H72.49623.03863.03864.06251.09384.91574.34204.34201.76481.7648
H82.49723.68803.05861.09423.34171.76484.34201.76593.65643.2017
H92.49723.05863.68801.09423.34171.76484.34201.76593.20173.6564
H102.49723.05863.68803.34171.09424.34201.76483.65643.20171.7659
H112.49723.68803.05863.34171.09424.34201.76483.20173.65641.7659

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.296 Si1 C4 H8 111.348
Si1 C4 H9 111.348 Si1 C5 H7 111.296
Si1 C5 H10 111.348 Si1 C5 H11 111.348
H2 Si1 H3 107.265 H2 Si1 C4 109.444
H2 Si1 C5 109.444 H3 Si1 C4 109.444
H3 Si1 C5 109.444 C4 Si1 C5 111.693
H6 C4 H8 107.528 H6 C4 H9 107.528
H7 C5 H10 107.528 H7 C5 H11 107.528
H8 C4 H9 107.593 H10 C5 H11 107.593
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 0.710      
2 H -0.084      
3 H -0.084      
4 C -0.995      
5 C -0.995      
6 H 0.245      
7 H 0.245      
8 H 0.240      
9 H 0.240      
10 H 0.240      
11 H 0.240      


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 -0.778 0.778
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.532 0.000 0.000
y 0.000 -28.632 0.000
z 0.000 0.000 -30.115
Traceless
 xyz
x -0.159 0.000 0.000
y 0.000 1.191 0.000
z 0.000 0.000 -1.033
Polar
3z2-r2-2.065
x2-y2-0.900
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.616 0.000 0.000
y 0.000 7.582 0.000
z 0.000 0.000 7.050


<r2> (average value of r2) Å2
<r2> 92.569
(<r2>)1/2 9.621