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

using model chemistry: B3LYP/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 B3LYP/CEP-31G
 hartrees
Energy at 0K-19.952845
Energy at 298.15K-19.960614
Nuclear repulsion energy42.455522
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/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 3127 3028 44.86      
2 A1 3032 2937 17.12      
3 A1 2108 2041 136.93      
4 A1 1487 1440 9.29      
5 A1 1345 1302 20.55      
6 A1 935 906 140.48      
7 A1 917 888 5.46      
8 A1 633 613 3.73      
9 A1 201 194 1.01      
10 A2 3123 3024 0.00      
11 A2 1479 1433 0.00      
12 A2 916 887 0.00      
13 A2 613 594 0.00      
14 A2 115 111 0.00      
15 B1 3125 3027 72.11      
16 B1 2119 2052 217.55      
17 B1 1489 1442 20.72      
18 B1 927 898 86.52      
19 B1 455 440 14.43      
20 B1 142 138 0.01      
21 B2 3126 3028 22.23      
22 B2 3031 2935 32.63      
23 B2 1479 1433 6.89      
24 B2 1336 1294 48.70      
25 B2 922 893 210.85      
26 B2 710 687 16.79      
27 B2 679 657 22.54      

Unscaled Zero Point Vibrational Energy (zpe) 19785.0 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 19159.7 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/CEP-31G
ABC
0.54343 0.18720 0.15514

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.217 0.000 1.455
H3 1.217 0.000 1.455
C4 0.000 1.589 -0.519
C5 0.000 -1.589 -0.519
H6 0.000 2.493 0.115
H7 0.000 -2.493 0.115
H8 0.894 1.630 -1.167
H9 -0.894 1.630 -1.167
H10 -0.894 -1.630 -1.167
H11 0.894 -1.630 -1.167

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51391.51391.91791.91792.53122.53122.53342.53342.53342.5334
H21.51392.43352.81152.81153.08063.08063.73973.10413.10413.7397
H31.51392.43352.81152.81153.08063.08063.10413.73973.73973.1041
C41.91792.81152.81153.17841.10404.13091.10441.10443.40303.4030
C51.91792.81152.81153.17844.13091.10403.40303.40301.10441.1044
H62.53123.08063.08061.10404.13094.98551.78511.78514.40894.4089
H72.53123.08063.08064.13091.10404.98554.40894.40891.78511.7851
H82.53343.73973.10411.10443.40301.78514.40891.78743.71773.2598
H92.53343.10413.73971.10443.40301.78514.40891.78743.25983.7177
H102.53343.10413.73973.40301.10444.40891.78513.71773.25981.7874
H112.53343.73973.10413.40301.10444.40891.78513.25983.71771.7874

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.885 Si1 C4 H8 111.026
Si1 C4 H9 111.026 Si1 C5 H7 110.885
Si1 C5 H10 111.026 Si1 C5 H11 111.026
H2 Si1 H3 106.980 H2 Si1 C4 109.456
H2 Si1 C5 109.456 H3 Si1 C4 109.456
H3 Si1 C5 109.456 C4 Si1 C5 111.912
H6 C4 H8 107.863 H6 C4 H9 107.863
H7 C5 H10 107.863 H7 C5 H11 107.863
H8 C4 H9 108.040 H10 C5 H11 108.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.297      
2 H -0.069      
3 H -0.069      
4 C -0.617      
5 C -0.617      
6 H 0.179      
7 H 0.179      
8 H 0.179      
9 H 0.179      
10 H 0.179      
11 H 0.179      


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 -0.668 0.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.402 0.000 0.000
y 0.000 -27.773 0.000
z 0.000 0.000 -29.025
Traceless
 xyz
x -0.003 0.000 0.000
y 0.000 0.941 0.000
z 0.000 0.000 -0.937
Polar
3z2-r2-1.875
x2-y2-0.630
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.755 0.000 0.000
y 0.000 6.951 0.000
z 0.000 0.000 6.417


<r2> (average value of r2) Å2
<r2> 80.247
(<r2>)1/2 8.958