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

using model chemistry: HF/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-19.388344
Energy at 298.15K-19.396377
Nuclear repulsion energy42.935049
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 HF/CEP-31G*
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 3276 2942 54.92      
2 A1 3200 2874 15.60      
3 A1 2283 2050 157.01      
4 A1 1598 1435 3.41      
5 A1 1432 1286 11.74      
6 A1 1031 926 141.83      
7 A1 927 832 26.44      
8 A1 677 608 5.69      
9 A1 215 193 1.79      
10 A2 3272 2938 0.00      
11 A2 1590 1428 0.00      
12 A2 957 859 0.00      
13 A2 622 558 0.00      
14 A2 150 135 0.00      
15 B1 3275 2941 83.78      
16 B1 2272 2040 234.51      
17 B1 1600 1437 9.36      
18 B1 950 853 78.39      
19 B1 487 438 18.44      
20 B1 172 154 0.01      
21 B2 3276 2942 26.94      
22 B2 3199 2873 31.79      
23 B2 1593 1430 1.81      
24 B2 1427 1282 30.76      
25 B2 1000 898 270.38      
26 B2 751 675 14.48      
27 B2 690 619 16.71      

Unscaled Zero Point Vibrational Energy (zpe) 20960.1 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 18822.2 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 HF/CEP-31G*
ABC
0.55082 0.19224 0.15883

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.206 0.000 1.436
H3 1.206 0.000 1.436
C4 0.000 1.568 -0.517
C5 0.000 -1.568 -0.517
H6 0.000 2.466 0.106
H7 0.000 -2.466 0.106
H8 0.884 1.605 -1.159
H9 -0.884 1.605 -1.159
H10 -0.884 -1.605 -1.159
H11 0.884 -1.605 -1.159

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49421.49421.89801.89802.50602.50602.50752.50752.50752.5075
H21.49422.41162.77912.77913.05013.05013.69773.06763.06763.6977
H31.49422.41162.77912.77913.05013.05013.06763.69773.69773.0676
C41.89802.77912.77913.13511.09274.08101.09301.09303.35523.3552
C51.89802.77912.77913.13514.08101.09273.35523.35521.09301.0930
H62.50603.05013.05011.09274.08104.93141.76651.76654.35314.3531
H72.50603.05013.05014.08101.09274.93144.35314.35311.76651.7665
H82.50753.69773.06761.09303.35521.76654.35311.76763.66423.2097
H92.50753.06763.69771.09303.35521.76654.35311.76763.20973.6642
H102.50753.06763.69773.35521.09304.35311.76653.66423.20971.7676
H112.50753.69773.06763.35521.09304.35311.76653.20973.66421.7676

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.964 Si1 C4 H8 111.059
Si1 C4 H9 111.059 Si1 C5 H7 110.964
Si1 C5 H10 111.059 Si1 C5 H11 111.059
H2 Si1 H3 107.606 H2 Si1 C4 109.448
H2 Si1 C5 109.448 H3 Si1 C4 109.448
H3 Si1 C5 109.448 C4 Si1 C5 111.364
H6 C4 H8 107.848 H6 C4 H9 107.848
H7 C5 H10 107.848 H7 C5 H11 107.848
H8 C4 H9 107.917 H10 C5 H11 107.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.102      
2 H -0.036      
3 H -0.036      
4 C -0.427      
5 C -0.427      
6 H 0.141      
7 H 0.141      
8 H 0.135      
9 H 0.135      
10 H 0.135      
11 H 0.135      


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 -0.488 0.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.987 0.000 0.000
y 0.000 -28.133 0.000
z 0.000 0.000 -28.752
Traceless
 xyz
x 0.455 0.000 0.000
y 0.000 0.237 0.000
z 0.000 0.000 -0.691
Polar
3z2-r2-1.383
x2-y20.146
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.465 0.000 0.000
y 0.000 6.469 0.000
z 0.000 0.000 5.994


<r2> (average value of r2) Å2
<r2> 78.697
(<r2>)1/2 8.871