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

using model chemistry: HF/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/daug-cc-pVTZ
 hartrees
Energy at 0K-408.447432
Energy at 298.15K-408.457356
HF Energy-408.447432
Nuclear repulsion energy174.843283
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/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3214 2907 36.70      
2 A 3214 2907 36.70      
3 A 3212 2905 0.00      
4 A 3209 2903 60.15      
5 A 3206 2900 2.60      
6 A 3206 2900 2.60      
7 A 3145 2845 5.14      
8 A 3143 2844 12.61      
9 A 3143 2844 12.61      
10 A 2258 2043 205.15      
11 A 1585 1433 7.81      
12 A 1578 1428 2.13      
13 A 1578 1428 2.13      
14 A 1569 1419 0.05      
15 A 1569 1419 0.05      
16 A 1566 1417 0.00      
17 A 1410 1275 5.39      
18 A 1403 1269 33.29      
19 A 1403 1269 33.29      
20 A 986 892 180.79      
21 A 986 892 180.79      
22 A 936 846 64.98      
23 A 912 825 17.97      
24 A 912 825 17.97      
25 A 738 667 18.44      
26 A 738 667 18.44      
27 A 734 664 0.00      
28 A 664 601 13.18      
29 A 664 601 13.18      
30 A 641 580 2.92      
31 A 258 233 3.41      
32 A 216 195 1.35      
33 A 216 195 1.35      
34 A 172 156 0.00      
35 A 172 156 0.00      
36 A 152 137 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 27352.8 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 24743.3 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/daug-cc-pVTZ
ABC
0.17617 0.17617 0.10372

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.374
H2 0.000 -0.000 1.862
C3 0.000 1.788 -0.222
C4 1.549 -0.894 -0.222
C5 -1.549 -0.894 -0.222
H6 0.000 1.840 -1.306
H7 1.593 -0.920 -1.306
H8 -1.593 -0.920 -1.306
H9 -0.877 2.318 0.135
H10 0.877 2.318 0.135
H11 2.446 -0.400 0.135
H12 1.569 -1.919 0.135
H13 -1.570 -1.918 0.135
H14 -2.446 -0.400 0.135

Atom - Atom Distances (Å)
  Si1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
Si11.48791.88501.88501.88502.49162.49162.49162.49012.49012.49012.49012.49012.4901
H21.48792.74592.74592.74593.66363.66363.66363.02093.02093.02093.02093.02093.0209
C31.88502.74593.09753.09751.08573.32413.32411.08491.08493.30154.04124.04123.3015
C41.88502.74593.09753.09753.32411.08573.32414.04123.30151.08491.08493.30154.0412
C51.88502.74593.09753.09753.32413.32411.08573.30154.04124.04123.30151.08491.0849
H62.49163.66361.08573.32413.32413.18663.18661.75361.75363.61634.32034.32033.6163
H72.49163.66363.32411.08573.32413.18663.18664.32033.61631.75361.75363.61634.3203
H82.49163.66363.32413.32411.08573.18663.18663.61634.32034.32033.61631.75361.7536
H92.49013.02091.08494.04123.30151.75364.32033.61631.75344.29324.89234.29313.1390
H102.49013.02091.08493.30154.04121.75363.61634.32031.75343.13904.29314.89234.2932
H112.49013.02093.30151.08494.04123.61631.75364.32034.29323.13901.75344.29314.8923
H122.49013.02094.04121.08493.30154.32031.75363.61634.89234.29311.75343.13904.2932
H132.49013.02094.04123.30151.08494.32033.61631.75364.29314.89234.29313.13901.7534
H142.49013.02093.30154.04121.08493.61634.32031.75363.13904.29324.89234.29321.7534

picture of trimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C3 H6 111.141 Si1 C3 H9 111.074
Si1 C3 H10 111.074 Si1 C4 H7 111.141
Si1 C4 H11 111.074 Si1 C4 H12 111.074
Si1 C5 H8 111.141 Si1 C5 H13 111.074
Si1 C5 H14 111.074 H2 Si1 C3 108.426
H2 Si1 C4 108.426 H2 Si1 C5 108.426
C3 Si1 C4 110.496 C3 Si1 C5 110.496
C4 Si1 C5 110.496 H6 C3 H9 107.786
H6 C3 H10 107.786 H7 C4 H11 107.786
H7 C4 H12 107.786 H8 C5 H13 107.786
H8 C5 H14 107.786 H9 C3 H10 107.824
H11 C4 H12 107.824 H13 C5 H14 107.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 2.112      
2 H 0.201      
3 C -2.066      
4 C -2.066      
5 C -2.066      
6 H 0.439      
7 H 0.439      
8 H 0.439      
9 H 0.428      
10 H 0.428      
11 H 0.428      
12 H 0.428      
13 H 0.428      
14 H 0.428      


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 -0.527 0.527
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.070 0.000 0.000
y 0.000 -36.070 0.000
z 0.000 0.000 -36.886
Traceless
 xyz
x 0.408 0.000 0.000
y 0.000 0.408 0.000
z 0.000 0.000 -0.816
Polar
3z2-r2-1.631
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 9.494 0.000 0.000
y 0.000 9.494 0.000
z 0.000 0.000 8.452


<r2> (average value of r2) Å2
<r2> 138.823
(<r2>)1/2 11.782