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

using model chemistry: B1B95/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/CEP-121G*
 hartrees
Energy at 0K-19.942618
Energy at 298.15K-19.950414
Nuclear repulsion energy42.879086
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 B1B95/CEP-121G*
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 3143 15.60      
2 A1 3045 3045 4.85      
3 A1 2172 2172 141.42      
4 A1 1476 1476 5.22      
5 A1 1303 1303 14.99      
6 A1 945 945 108.32      
7 A1 858 858 32.59      
8 A1 649 649 4.36      
9 A1 201 201 0.71      
10 A2 3138 3138 0.00      
11 A2 1468 1468 0.00      
12 A2 884 884 0.00      
13 A2 577 577 0.00      
14 A2 148 148 0.00      
15 B1 3140 3140 26.49      
16 B1 2175 2175 200.51      
17 B1 1481 1481 13.03      
18 B1 881 881 80.19      
19 B1 449 449 12.17      
20 B1 167 167 0.00      
21 B2 3143 3143 8.13      
22 B2 3045 3045 7.99      
23 B2 1470 1470 2.85      
24 B2 1297 1297 41.02      
25 B2 913 913 235.56      
26 B2 721 721 15.12      
27 B2 634 634 13.44      

Unscaled Zero Point Vibrational Energy (zpe) 19760.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19760.6 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 B1B95/CEP-121G*
ABC
0.55386 0.19186 0.15898

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.213 0.000 1.441
H3 1.213 0.000 1.441
C4 0.000 1.568 -0.513
C5 0.000 -1.568 -0.513
H6 0.000 2.467 0.114
H7 0.000 -2.467 0.114
H8 0.886 1.609 -1.157
H9 -0.886 1.609 -1.157
H10 -0.886 -1.609 -1.157
H11 0.886 -1.609 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50621.50621.89381.89382.50462.50462.50642.50642.50642.5064
H21.50622.42592.78412.78413.05243.05243.70763.07363.07363.7076
H31.50622.42592.78412.78413.05243.05243.07363.70763.70763.0736
C41.89382.78412.78413.13671.09564.08341.09611.09613.36083.3608
C51.89382.78412.78413.13674.08341.09563.36083.36081.09611.0961
H62.50463.05243.05241.09564.08344.93321.77101.77104.36024.3602
H72.50463.05243.05244.08341.09564.93324.36024.36021.77101.7710
H82.50643.70763.07361.09613.36081.77104.36021.77223.67363.2179
H92.50643.07363.70761.09613.36081.77104.36021.77223.21793.6736
H102.50643.07363.70763.36081.09614.36021.77103.67363.21791.7722
H112.50643.70763.07363.36081.09614.36021.77103.21793.67361.7722

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.983 Si1 C4 H8 111.096
Si1 C4 H9 111.096 Si1 C5 H7 110.983
Si1 C5 H10 111.096 Si1 C5 H11 111.096
H2 Si1 H3 107.279 H2 Si1 C4 109.409
H2 Si1 C5 109.409 H3 Si1 C4 109.409
H3 Si1 C5 109.409 C4 Si1 C5 111.817
H6 C4 H8 107.815 H6 C4 H9 107.815
H7 C5 H10 107.815 H7 C5 H11 107.815
H8 C4 H9 107.885 H10 C5 H11 107.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.382      
2 H -0.074      
3 H -0.074      
4 C -0.684      
5 C -0.684      
6 H 0.192      
7 H 0.192      
8 H 0.187      
9 H 0.187      
10 H 0.187      
11 H 0.187      


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 -0.801 0.801
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.261 0.000 0.000
y 0.000 -27.423 0.000
z 0.000 0.000 -28.960
Traceless
 xyz
x -0.069 0.000 0.000
y 0.000 1.187 0.000
z 0.000 0.000 -1.118
Polar
3z2-r2-2.236
x2-y2-0.838
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.731 0.000 0.000
y 0.000 7.834 0.000
z 0.000 0.000 7.202


<r2> (average value of r2) Å2
<r2> 78.752
(<r2>)1/2 8.874