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

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-366.135267
Energy at 298.15K-366.143132
Nuclear repulsion energy113.356061
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 BLYP/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 3373 3120 3.53      
2 A1 3214 2973 0.62      
3 A1 2578 2385 26.71      
4 A1 1663 1539 1.41      
5 A1 1489 1377 1.86      
6 A1 1102 1019 108.88      
7 A1 991 917 35.41      
8 A1 722 668 0.84      
9 A1 229 212 1.99      
10 A2 3373 3121 0.00      
11 A2 1659 1535 0.00      
12 A2 1019 943 0.00      
13 A2 714 661 0.00      
14 A2 132 122 0.00      
15 B1 3374 3121 5.45      
16 B1 2615 2419 36.61      
17 B1 1663 1538 3.60      
18 B1 1009 934 70.81      
19 B1 538 497 15.90      
20 B1 144 133 0.03      
21 B2 3372 3120 1.20      
22 B2 3213 2973 1.27      
23 B2 1660 1536 0.37      
24 B2 1480 1370 2.11      
25 B2 1040 963 223.88      
26 B2 812 751 11.40      
27 B2 782 724 16.85      

Unscaled Zero Point Vibrational Energy (zpe) 21978.9 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 20334.9 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 BLYP/STO-3G
ABC
0.55451 0.19338 0.15969

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.555
H2 -1.178 0.000 1.411
H3 1.178 0.000 1.411
C4 0.000 1.561 -0.513
C5 0.000 -1.561 -0.513
H6 0.000 2.472 0.113
H7 0.000 -2.472 0.113
H8 0.892 1.605 -1.165
H9 -0.892 1.605 -1.165
H10 -0.892 -1.605 -1.165
H11 0.892 -1.605 -1.165

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.45641.45641.89131.89132.51082.51082.51552.51552.51552.5155
H21.45642.35692.74332.74333.03003.03003.67343.04803.04803.6734
H31.45642.35692.74332.74333.03003.03003.04803.67343.67343.0480
C41.89132.74332.74333.12171.10564.08101.10531.10533.35293.3529
C51.89132.74332.74333.12174.08101.10563.35293.35291.10531.1053
H62.51083.03003.03001.10564.08104.94341.78341.78344.36434.3643
H72.51083.03003.03004.08101.10564.94344.36434.36431.78341.7834
H82.51553.67343.04801.10533.35291.78344.36431.78343.67193.2097
H92.51553.04803.67341.10533.35291.78344.36431.78343.20973.6719
H102.51553.04803.67343.35291.10534.36431.78343.67193.20971.7834
H112.51553.67343.04803.35291.10534.36431.78343.20973.67191.7834

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.094 Si1 C4 H8 111.454
Si1 C4 H9 111.454 Si1 C5 H7 111.094
Si1 C5 H10 111.454 Si1 C5 H11 111.454
H2 Si1 H3 108.030 H2 Si1 C4 109.378
H2 Si1 C5 109.378 H3 Si1 C4 109.378
H3 Si1 C5 109.378 C4 Si1 C5 111.239
H6 C4 H8 107.539 H6 C4 H9 107.539
H7 C5 H10 107.539 H7 C5 H11 107.539
H8 C4 H9 107.557 H10 C5 H11 107.557
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.654      
2 H -0.139      
3 H -0.139      
4 C -0.383      
5 C -0.383      
6 H 0.065      
7 H 0.065      
8 H 0.064      
9 H 0.064      
10 H 0.064      
11 H 0.064      


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 -0.147 0.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.781 0.000 0.000
y 0.000 -27.007 0.000
z 0.000 0.000 -27.063
Traceless
 xyz
x 0.254 0.000 0.000
y 0.000 -0.085 0.000
z 0.000 0.000 -0.168
Polar
3z2-r2-0.337
x2-y20.226
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.984 0.000 0.000
y 0.000 3.681 0.000
z 0.000 0.000 3.201


<r2> (average value of r2) Å2
<r2> 91.449
(<r2>)1/2 9.563