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

using model chemistry: wB97X-D/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 wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-370.502442
Energy at 298.15K-370.510250
HF Energy-370.502442
Nuclear repulsion energy113.708878
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 wB97X-D/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 3149 3000 13.36      
2 A1 3057 2912 6.36      
3 A1 2156 2054 142.71      
4 A1 1469 1399 5.24      
5 A1 1314 1252 19.04      
6 A1 974 927 114.86      
7 A1 872 830 33.35      
8 A1 667 635 4.30      
9 A1 204 194 0.89      
10 A2 3144 2995 0.00      
11 A2 1469 1399 0.00      
12 A2 899 857 0.00      
13 A2 586 559 0.00      
14 A2 117 111 0.00      
15 B1 3145 2996 23.14      
16 B1 2150 2049 202.40      
17 B1 1481 1411 14.79      
18 B1 896 854 80.87      
19 B1 456 435 13.81      
20 B1 156 148 0.00      
21 B2 3149 3000 7.60      
22 B2 3057 2912 10.78      
23 B2 1462 1392 3.79      
24 B2 1308 1246 46.13      
25 B2 934 889 249.08      
26 B2 737 702 12.82      
27 B2 645 614 13.79      

Unscaled Zero Point Vibrational Energy (zpe) 19826.1 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 18886.4 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 wB97X-D/cc-pVDZ
ABC
0.55249 0.19592 0.16143

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.202 0.000 1.431
H3 1.202 0.000 1.431
C4 0.000 1.554 -0.513
C5 0.000 -1.554 -0.513
H6 0.000 2.455 0.107
H7 0.000 -2.455 0.107
H8 0.885 1.587 -1.157
H9 -0.885 1.587 -1.157
H10 -0.885 -1.587 -1.157
H11 0.885 -1.587 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48981.48981.88301.88302.49502.49502.49382.49382.49382.4938
H21.48982.40382.76372.76373.03723.03723.68413.05223.05223.6841
H31.48982.40382.76372.76373.03723.03723.05223.68413.68413.0522
C41.88302.76372.76373.10741.09474.05681.09501.09503.32643.3264
C51.88302.76372.76373.10744.05681.09473.32643.32641.09501.0950
H62.49503.03723.03721.09474.05684.91071.77071.77074.32744.3274
H72.49503.03723.03724.05681.09474.91074.32744.32741.77071.7707
H82.49383.68413.05221.09503.32641.77074.32741.77073.63533.1749
H92.49383.05223.68411.09503.32641.77074.32741.77073.17493.6353
H102.49383.05223.68413.32641.09504.32741.77073.63533.17491.7707
H112.49383.68413.05223.32641.09504.32741.77073.17493.63531.7707

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.059 Si1 C4 H8 110.944
Si1 C4 H9 110.944 Si1 C5 H7 111.059
Si1 C5 H10 110.944 Si1 C5 H11 110.944
H2 Si1 H3 107.564 H2 Si1 C4 109.500
H2 Si1 C5 109.500 H3 Si1 C4 109.500
H3 Si1 C5 109.500 C4 Si1 C5 111.201
H6 C4 H8 107.927 H6 C4 H9 107.927
H7 C5 H10 107.927 H7 C5 H11 107.927
H8 C4 H9 107.901 H10 C5 H11 107.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.659      
2 H -0.121      
3 H -0.121      
4 C -0.734      
5 C -0.734      
6 H 0.178      
7 H 0.178      
8 H 0.174      
9 H 0.174      
10 H 0.174      
11 H 0.174      


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 -0.735 0.735
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.570 0.000 0.000
y 0.000 -28.742 0.000
z 0.000 0.000 -30.143
Traceless
 xyz
x -0.128 0.000 0.000
y 0.000 1.114 0.000
z 0.000 0.000 -0.986
Polar
3z2-r2-1.973
x2-y2-0.828
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.738 0.000 0.000
y 0.000 7.804 0.000
z 0.000 0.000 7.192


<r2> (average value of r2) Å2
<r2> 92.334
(<r2>)1/2 9.609