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

using model chemistry: LSDA/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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-369.224046
Energy at 298.15K-369.231734
Nuclear repulsion energy114.320579
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 LSDA/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 3089 3040 2.53      
2 A1 2990 2942 0.73      
3 A1 2140 2105 89.22      
4 A1 1387 1365 2.48      
5 A1 1214 1195 12.48      
6 A1 909 894 70.72      
7 A1 824 811 40.69      
8 A1 659 649 1.95      
9 A1 189 186 0.02      
10 A2 3085 3036 0.00      
11 A2 1377 1355 0.00      
12 A2 856 842 0.00      
13 A2 546 537 0.00      
14 A2 157 154 0.00      
15 B1 3086 3036 4.55      
16 B1 2142 2108 116.85      
17 B1 1393 1371 8.40      
18 B1 842 829 73.78      
19 B1 435 428 3.63      
20 B1 170 167 0.01      
21 B2 3090 3041 0.95      
22 B2 2991 2943 0.39      
23 B2 1380 1358 1.85      
24 B2 1207 1188 32.89      
25 B2 880 866 189.19      
26 B2 732 721 7.50      
27 B2 598 588 4.86      

Unscaled Zero Point Vibrational Energy (zpe) 19183.8 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 18876.9 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 LSDA/6-31G(2df,p)
ABC
0.56251 0.19857 0.16432

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.541
H2 -1.207 0.000 1.433
H3 1.207 0.000 1.433
C4 0.000 1.538 -0.506
C5 0.000 -1.538 -0.506
H6 0.000 2.445 0.118
H7 0.000 -2.445 0.118
H8 0.891 1.572 -1.153
H9 -0.891 1.572 -1.153
H10 -0.891 -1.572 -1.153
H11 0.891 -1.572 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50061.50061.86041.86042.48162.48162.47712.47712.47712.4771
H21.50062.41392.75332.75333.02753.02753.68253.04293.04293.6825
H31.50062.41392.75332.75333.02753.02753.04293.68253.68253.0429
C41.86042.75332.75333.07531.10134.03141.10181.10183.29883.2988
C51.86042.75332.75333.07534.03141.10133.29883.29881.10181.1018
H62.48163.02753.02751.10134.03144.89051.78101.78104.30664.3066
H72.48163.02753.02754.03141.10134.89054.30664.30661.78101.7810
H82.47713.68253.04291.10183.29881.78104.30661.78203.61383.1439
H92.47713.04293.68251.10183.29881.78104.30661.78203.14393.6138
H102.47713.04293.68253.29881.10184.30661.78103.61383.14391.7820
H112.47713.68253.04293.29881.10184.30661.78103.14393.61381.7820

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.244 Si1 C4 H8 110.881
Si1 C4 H9 110.881 Si1 C5 H7 111.244
Si1 C5 H10 110.881 Si1 C5 H11 110.881
H2 Si1 H3 107.085 H2 Si1 C4 109.542
H2 Si1 C5 109.542 H3 Si1 C4 109.542
H3 Si1 C5 109.542 C4 Si1 C5 111.485
H6 C4 H8 107.881 H6 C4 H9 107.881
H7 C5 H10 107.881 H7 C5 H11 107.881
H8 C4 H9 107.932 H10 C5 H11 107.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.013      
2 H 0.029      
3 H 0.029      
4 C -0.527      
5 C -0.527      
6 H 0.172      
7 H 0.172      
8 H 0.166      
9 H 0.166      
10 H 0.166      
11 H 0.166      


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 -0.979 0.979
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.023 0.000 0.000
y 0.000 -27.312 0.000
z 0.000 0.000 -29.451
Traceless
 xyz
x -0.641 0.000 0.000
y 0.000 1.925 0.000
z 0.000 0.000 -1.284
Polar
3z2-r2-2.568
x2-y2-1.711
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.492 0.000 0.000
y 0.000 7.762 0.000
z 0.000 0.000 7.004


<r2> (average value of r2) Å2
<r2> 90.791
(<r2>)1/2 9.528