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All results from a given calculation for SiH(CH3)3 (trimethylsilane)

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-409.782149
Energy at 298.15K-409.791584
HF Energy-409.782149
Nuclear repulsion energy173.455870
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 B97D3/6-31+G**
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 3065 3012 49.31      
2 A1 2982 2930 6.17      
3 A1 2147 2110 207.10      
4 A1 1456 1431 13.67      
5 A1 1278 1256 6.75      
6 A1 869 854 57.03      
7 A1 680 668 0.00      
8 A1 592 582 2.16      
9 A1 231 227 1.94      
10 A2 3069 3016 0.00      
11 A2 1433 1409 0.00      
12 A2 133 131 0.00      
13 E 3070 3017 29.11      
13 E 3070 3017 29.10      
14 E 3063 3011 2.53      
14 E 3063 3011 2.53      
15 E 2980 2929 19.97      
15 E 2980 2929 19.98      
16 E 1447 1422 5.25      
16 E 1447 1422 5.25      
17 E 1438 1413 0.18      
17 E 1438 1413 0.19      
18 E 1266 1244 31.10      
18 E 1266 1244 31.10      
19 E 903 887 168.83      
19 E 903 887 168.83      
20 E 844 829 9.96      
20 E 844 829 9.96      
21 E 681 669 16.84      
21 E 681 669 16.83      
22 E 611 600 11.38      
22 E 611 600 11.38      
23 E 198 194 0.97      
23 E 198 194 0.97      
24 E 150 147 0.00      
24 E 150 147 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 25617.5 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 25176.8 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 B97D3/6-31+G**
ABC
0.17363 0.17363 0.10266

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.386
H2 0.000 0.000 1.886
C3 0.000 1.797 -0.226
C4 1.556 -0.898 -0.226
C5 -1.556 -0.898 -0.226
H6 0.000 1.833 -1.326
H7 1.587 -0.917 -1.326
H8 -1.587 -0.917 -1.326
H9 -0.888 2.339 0.128
H10 0.888 2.339 0.128
H11 2.470 -0.400 0.128
H12 1.581 -1.939 0.128
H13 -1.581 -1.939 0.128
H14 -2.470 -0.400 0.128

Atom - Atom Distances (Å)
  Si1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
Si11.50011.89811.89811.89812.50812.50812.50812.51512.51512.51512.51512.51512.5151
H21.50012.77312.77312.77313.69823.69823.69823.05783.05783.05783.05783.05783.0578
C31.89812.77313.11183.11181.10023.33023.33021.09951.09953.32414.07174.07173.3241
C41.89812.77313.11183.11183.33021.10023.33024.07173.32411.09951.09953.32414.0717
C51.89812.77313.11183.11183.33023.33021.10023.32414.07174.07173.32411.09951.0995
H62.50813.69821.10023.33023.33023.17503.17501.77731.77733.63314.34064.34063.6331
H72.50813.69823.33021.10023.33023.17503.17504.34063.63311.77731.77733.63314.3406
H82.50813.69823.33023.33021.10023.17503.17503.63314.34064.34063.63311.77731.7773
H92.51513.05781.09954.07173.32411.77734.34063.63311.77704.33334.93944.33333.1624
H102.51513.05781.09953.32414.07171.77733.63314.34061.77703.16244.33334.93944.3333
H112.51513.05783.32411.09954.07173.63311.77734.34064.33333.16241.77704.33334.9394
H122.51513.05784.07171.09953.32414.34061.77733.63314.93944.33331.77703.16244.3333
H132.51513.05784.07173.32411.09954.34063.63311.77734.33334.93944.33333.16241.7770
H142.51513.05783.32414.07171.09953.63314.34061.77733.16244.33334.93944.33331.7770

picture of trimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C3 H6 109.544 Si1 C3 H9 110.026
Si1 C3 H10 110.026 Si1 C4 H7 109.544
Si1 C4 H11 110.026 Si1 C4 H12 110.026
Si1 C5 H8 109.544 Si1 C5 H13 110.026
Si1 C5 H14 110.026 H2 Si1 C3 108.811
H2 Si1 C4 108.811 H2 Si1 C5 108.811
C3 Si1 C4 110.124 C3 Si1 C5 110.124
C4 Si1 C5 110.124 H6 C3 H9 109.133
H6 C3 H10 109.133 H7 C4 H11 109.133
H7 C4 H12 109.133 H8 C5 H13 109.133
H8 C5 H14 109.133 H9 C3 H10 108.956
H11 C4 H12 108.956 H13 C5 H14 108.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.741      
2 H -0.122      
3 C -0.708      
4 C -0.708      
5 C -0.708      
6 H 0.164      
7 H 0.164      
8 H 0.164      
9 H 0.168      
10 H 0.168      
11 H 0.168      
12 H 0.168      
13 H 0.168      
14 H 0.168      


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 -0.550 0.550
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.945 0.000 0.000
y 0.000 -35.945 0.000
z 0.000 0.000 -36.938
Traceless
 xyz
x 0.497 0.000 0.000
y 0.000 0.497 0.000
z 0.000 0.000 -0.993
Polar
3z2-r2-1.987
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.926 0.000 0.000
y 0.000 9.926 0.000
z 0.000 0.000 8.766


<r2> (average value of r2) Å2
<r2> 140.329
(<r2>)1/2 11.846