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

using model chemistry: B3PW91/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-370.475307
Energy at 298.15K-370.483152
Nuclear repulsion energy113.082615
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/cc-pVDZ
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 3143 3033 8.23      
2 A1 3046 2939 4.91      
3 A1 2175 2099 117.60      
4 A1 1435 1384 2.05      
5 A1 1264 1220 7.30      
6 A1 945 912 88.45      
7 A1 855 825 39.22      
8 A1 647 624 4.31      
9 A1 204 197 0.39      
10 A2 3139 3029 0.00      
11 A2 1426 1376 0.00      
12 A2 884 853 0.00      
13 A2 578 558 0.00      
14 A2 158 153 0.00      
15 B1 3140 3030 14.12      
16 B1 2176 2100 157.53      
17 B1 1439 1389 7.28      
18 B1 873 842 74.05      
19 B1 457 441 8.63      
20 B1 175 169 0.00      
21 B2 3144 3034 4.21      
22 B2 3046 2939 8.23      
23 B2 1428 1378 1.17      
24 B2 1258 1214 19.69      
25 B2 908 876 216.24      
26 B2 719 694 15.76      
27 B2 640 618 10.38      

Unscaled Zero Point Vibrational Energy (zpe) 19650.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18962.8 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/cc-pVDZ
ABC
0.55351 0.19254 0.15952

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.212 0.000 1.438
H3 1.212 0.000 1.438
C4 0.000 1.565 -0.513
C5 0.000 -1.565 -0.513
H6 0.000 2.467 0.119
H7 0.000 -2.467 0.119
H8 0.892 1.602 -1.159
H9 -0.892 1.602 -1.159
H10 -0.892 -1.602 -1.159
H11 0.892 -1.602 -1.159

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50341.50341.89061.89062.50412.50412.50512.50512.50512.5051
H21.50342.42312.77912.77913.04863.04863.70613.06813.06813.7061
H31.50342.42312.77912.77913.04863.04863.06813.70613.70613.0681
C41.89062.77912.77913.12981.10154.08121.10191.10193.35283.3528
C51.89062.77912.77913.12984.08121.10153.35283.35281.10191.1019
H62.50413.04863.04861.10154.08124.93421.78261.78264.35724.3572
H72.50413.04863.04864.08121.10154.93424.35724.35721.78261.7826
H82.50513.70613.06811.10193.35281.78264.35721.78373.66683.2037
H92.50513.06813.70611.10193.35281.78264.35721.78373.20373.6668
H102.50513.06813.70613.35281.10194.35721.78263.66683.20371.7837
H112.50513.70613.06813.35281.10194.35721.78263.20373.66681.7837

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.851 Si1 C4 H8 110.903
Si1 C4 H9 110.903 Si1 C5 H7 110.851
Si1 C5 H10 110.903 Si1 C5 H11 110.903
H2 Si1 H3 107.393 H2 Si1 C4 109.404
H2 Si1 C5 109.404 H3 Si1 C4 109.404
H3 Si1 C5 109.404 C4 Si1 C5 111.732
H6 C4 H8 107.998 H6 C4 H9 107.998
H7 C5 H10 107.998 H7 C5 H11 107.998
H8 C4 H9 108.065 H10 C5 H11 108.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.288      
2 H -0.070      
3 H -0.070      
4 C -0.263      
5 C -0.263      
6 H 0.067      
7 H 0.067      
8 H 0.061      
9 H 0.061      
10 H 0.061      
11 H 0.061      


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 -0.820 0.820
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.295 0.000 0.000
y 0.000 -28.177 0.000
z 0.000 0.000 -29.825
Traceless
 xyz
x -0.295 0.000 0.000
y 0.000 1.383 0.000
z 0.000 0.000 -1.089
Polar
3z2-r2-2.177
x2-y2-1.119
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.633 0.000 0.000
y 0.000 7.760 0.000
z 0.000 0.000 7.082


<r2> (average value of r2) Å2
<r2> 93.016
(<r2>)1/2 9.644