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

using model chemistry: HF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-369.319599
Energy at 298.15K-369.327693
HF Energy-369.319599
Nuclear repulsion energy113.640810
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 HF/6-31G*
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 3264 2933 27.59      
2 A1 3192 2868 7.06      
3 A1 2352 2113 186.81      
4 A1 1610 1447 2.28      
5 A1 1457 1309 13.36      
6 A1 1054 947 163.89      
7 A1 944 848 31.78      
8 A1 679 610 5.56      
9 A1 219 197 1.58      
10 A2 3258 2928 0.00      
11 A2 1601 1439 0.00      
12 A2 970 872 0.00      
13 A2 635 570 0.00      
14 A2 154 138 0.00      
15 B1 3261 2930 45.24      
16 B1 2339 2102 280.49      
17 B1 1613 1449 7.86      
18 B1 973 874 98.22      
19 B1 500 449 21.47      
20 B1 171 154 0.01      
21 B2 3264 2932 14.41      
22 B2 3192 2868 12.98      
23 B2 1604 1441 1.20      
24 B2 1451 1304 32.79      
25 B2 1019 916 315.02      
26 B2 754 678 15.39      
27 B2 706 635 19.56      

Unscaled Zero Point Vibrational Energy (zpe) 21117.5 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 18974.1 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 HF/6-31G*
ABC
0.55764 0.19367 0.16006

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.194 0.000 1.427
H3 1.194 0.000 1.427
C4 0.000 1.562 -0.513
C5 0.000 -1.562 -0.513
H6 0.000 2.457 0.102
H7 0.000 -2.457 0.102
H8 0.877 1.602 -1.153
H9 -0.877 1.602 -1.153
H10 -0.877 -1.602 -1.153
H11 0.877 -1.602 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48121.48121.88981.88982.49762.49762.49812.49812.49812.4981
H21.48122.38822.76222.76223.03613.03613.67643.05383.05383.6764
H31.48122.38822.76222.76223.03613.03613.05383.67643.67643.0538
C41.88982.76222.76223.12391.08634.06581.08681.08683.34533.3453
C51.88982.76222.76223.12394.06581.08633.34533.34531.08681.0868
H62.49763.03613.03611.08634.06584.91401.75411.75414.33874.3387
H72.49763.03613.03614.06581.08634.91404.33874.33871.75411.7541
H82.49813.67643.05381.08683.34531.75414.33871.75463.65343.2045
H92.49813.05383.67641.08683.34531.75414.33871.75463.20453.6534
H102.49813.05383.67643.34531.08684.33871.75413.65343.20451.7546
H112.49813.67643.05383.34531.08684.33871.75413.20453.65341.7546

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.227 Si1 C4 H8 111.239
Si1 C4 H9 111.239 Si1 C5 H7 111.227
Si1 C5 H10 111.239 Si1 C5 H11 111.239
H2 Si1 H3 107.452 H2 Si1 C4 109.455
H2 Si1 C5 109.455 H3 Si1 C4 109.455
H3 Si1 C5 109.455 C4 Si1 C5 111.482
H6 C4 H8 107.650 H6 C4 H9 107.650
H7 C5 H10 107.650 H7 C5 H11 107.650
H8 C4 H9 107.654 H10 C5 H11 107.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.824      
2 H -0.162      
3 H -0.162      
4 C -0.784      
5 C -0.784      
6 H 0.181      
7 H 0.181      
8 H 0.177      
9 H 0.177      
10 H 0.177      
11 H 0.177      


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 -0.671 0.671
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.770 0.000 0.000
y 0.000 -29.078 0.000
z 0.000 0.000 -30.295
Traceless
 xyz
x -0.083 0.000 0.000
y 0.000 0.954 0.000
z 0.000 0.000 -0.871
Polar
3z2-r2-1.743
x2-y2-0.692
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.733 0.000 0.000
y 0.000 6.458 0.000
z 0.000 0.000 6.036


<r2> (average value of r2) Å2
<r2> 92.927
(<r2>)1/2 9.640