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

using model chemistry: B3LYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-370.554685
Energy at 298.15K-370.562554
Nuclear repulsion energy113.659509
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 B3LYP/6-31G(2df,p)
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 3114 3005 13.50      
2 A1 3035 2929 3.48      
3 A1 2191 2115 113.43      
4 A1 1467 1416 0.97      
5 A1 1297 1252 6.08      
6 A1 969 935 96.06      
7 A1 864 833 34.28      
8 A1 646 623 3.98      
9 A1 205 197 0.28      
10 A2 3110 3001 0.00      
11 A2 1459 1407 0.00      
12 A2 897 866 0.00      
13 A2 585 565 0.00      
14 A2 156 150 0.00      
15 B1 3112 3003 21.64      
16 B1 2188 2112 154.60      
17 B1 1472 1420 4.13      
18 B1 887 856 72.70      
19 B1 465 449 8.17      
20 B1 172 166 0.00      
21 B2 3114 3005 6.14      
22 B2 3035 2929 5.62      
23 B2 1462 1410 0.52      
24 B2 1291 1246 15.66      
25 B2 933 900 224.72      
26 B2 719 694 15.32      
27 B2 646 624 9.26      

Unscaled Zero Point Vibrational Energy (zpe) 19744.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 19053.8 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 B3LYP/6-31G(2df,p)
ABC
0.56068 0.19402 0.16079

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.545
H2 -1.199 0.000 1.429
H3 1.199 0.000 1.429
C4 0.000 1.559 -0.509
C5 0.000 -1.559 -0.509
H6 0.000 2.457 0.116
H7 0.000 -2.457 0.116
H8 0.885 1.600 -1.153
H9 -0.885 1.600 -1.153
H10 -0.885 -1.600 -1.153
H11 0.885 -1.600 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48961.48961.88231.88232.49482.49482.49552.49552.49552.4955
H21.48962.39822.76162.76163.03353.03353.68383.05403.05403.6838
H31.48962.39822.76162.76163.03353.03353.05403.68383.68383.0540
C41.88232.76162.76163.11821.09444.06491.09481.09483.34333.3433
C51.88232.76162.76163.11824.06491.09443.34333.34331.09481.0948
H62.49483.03353.03351.09444.06494.91491.76841.76844.34244.3424
H72.49483.03353.03354.06491.09444.91494.34244.34241.76841.7684
H82.49553.68383.05401.09483.34331.76844.34241.76943.65683.2003
H92.49553.05403.68381.09483.34331.76844.34241.76943.20033.6568
H102.49553.05403.68383.34331.09484.34241.76843.65683.20031.7694
H112.49553.68383.05403.34331.09484.34241.76843.20033.65681.7694

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.096 Si1 C4 H8 111.128
Si1 C4 H9 111.128 Si1 C5 H7 111.096
Si1 C5 H10 111.128 Si1 C5 H11 111.128
H2 Si1 H3 107.211 H2 Si1 C4 109.418
H2 Si1 C5 109.418 H3 Si1 C4 109.418
H3 Si1 C5 109.418 C4 Si1 C5 111.844
H6 C4 H8 107.755 H6 C4 H9 107.755
H7 C5 H10 107.755 H7 C5 H11 107.755
H8 C4 H9 107.818 H10 C5 H11 107.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.161      
2 H -0.014      
3 H -0.014      
4 C -0.454      
5 C -0.454      
6 H 0.132      
7 H 0.132      
8 H 0.128      
9 H 0.128      
10 H 0.128      
11 H 0.128      


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 -0.834 0.834
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.160 0.000 0.000
y 0.000 -27.876 0.000
z 0.000 0.000 -29.620
Traceless
 xyz
x -0.412 0.000 0.000
y 0.000 1.514 0.000
z 0.000 0.000 -1.102
Polar
3z2-r2-2.204
x2-y2-1.284
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.257 0.000 0.000
y 0.000 7.518 0.000
z 0.000 0.000 6.741


<r2> (average value of r2) Å2
<r2> 92.243
(<r2>)1/2 9.604