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

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-365.106955
Energy at 298.15K-365.115239
Nuclear repulsion energy115.417543
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/STO-3G
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 3751 3062 1.47      
2 A1 3568 2913 0.21      
3 A1 2878 2350 22.14      
4 A1 1855 1515 0.60      
5 A1 1687 1378 1.46      
6 A1 1242 1014 155.07      
7 A1 1105 902 38.40      
8 A1 816 666 1.16      
9 A1 260 212 3.69      
10 A2 3751 3062 0.00      
11 A2 1852 1512 0.00      
12 A2 1139 930 0.00      
13 A2 801 654 0.00      
14 A2 149 121 0.00      
15 B1 3751 3063 2.43      
16 B1 2910 2376 31.91      
17 B1 1855 1515 1.98      
18 B1 1125 919 82.91      
19 B1 607 495 28.82      
20 B1 162 132 0.07      
21 B2 3750 3062 0.48      
22 B2 3568 2913 0.32      
23 B2 1853 1513 0.12      
24 B2 1681 1372 1.63      
25 B2 1170 955 295.00      
26 B2 912 745 10.13      
27 B2 882 721 30.20      

Unscaled Zero Point Vibrational Energy (zpe) 24539.0 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 20036.1 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/STO-3G
ABC
0.57139 0.20069 0.16529

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.154 0.000 1.383
H3 1.154 0.000 1.383
C4 0.000 1.533 -0.507
C5 0.000 -1.533 -0.507
H6 0.000 2.428 0.102
H7 0.000 -2.428 0.102
H8 0.873 1.573 -1.145
H9 -0.873 1.573 -1.145
H10 -0.873 -1.573 -1.145
H11 0.873 -1.573 -1.145

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.42371.42371.86181.86182.46852.46852.47152.47152.47152.4715
H21.42372.30802.69362.69362.97782.97783.60242.99112.99113.6024
H31.42372.30802.69362.69362.97782.97782.99113.60243.60242.9911
C41.86182.69362.69363.06571.08234.00701.08221.08223.28843.2884
C51.86182.69362.69363.06574.00701.08233.28843.28841.08221.0822
H62.46852.97782.97781.08234.00704.85521.74611.74614.28014.2801
H72.46852.97782.97784.00701.08234.85524.28014.28011.74611.7461
H82.47153.60242.99111.08223.28841.74614.28011.74613.59743.1452
H92.47152.99113.60241.08223.28841.74614.28011.74613.14523.5974
H102.47152.99113.60243.28841.08224.28011.74613.59743.14521.7461
H112.47153.60242.99113.28841.08224.28011.74613.14523.59741.7461

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.179 Si1 C4 H8 111.407
Si1 C4 H9 111.407 Si1 C5 H7 111.179
Si1 C5 H10 111.407 Si1 C5 H11 111.407
H2 Si1 H3 108.298 H2 Si1 C4 109.414
H2 Si1 C5 109.414 H3 Si1 C4 109.414
H3 Si1 C5 109.414 C4 Si1 C5 110.842
H6 C4 H8 107.549 H6 C4 H9 107.549
H7 C5 H10 107.549 H7 C5 H11 107.549
H8 C4 H9 107.549 H10 C5 H11 107.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.790      
2 H -0.173      
3 H -0.173      
4 C -0.379      
5 C -0.379      
6 H 0.053      
7 H 0.053      
8 H 0.052      
9 H 0.052      
10 H 0.052      
11 H 0.052      


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 -0.057 0.057
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.168 0.000 0.000
y 0.000 -27.765 0.000
z 0.000 0.000 -27.529
Traceless
 xyz
x 0.479 0.000 0.000
y 0.000 -0.417 0.000
z 0.000 0.000 -0.063
Polar
3z2-r2-0.125
x2-y20.597
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.848 0.000 0.000
y 0.000 3.375 0.000
z 0.000 0.000 3.009


<r2> (average value of r2) Å2
<r2> 89.165
(<r2>)1/2 9.443