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

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-409.805451
Energy at 298.15K-409.814898
HF Energy-409.805451
Nuclear repulsion energy 
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 wB97X-D/6-31G*
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 3153 2991 36.31      
2 A1 3070 2912 2.48      
3 A1 2191 2078 204.36      
4 A1 1511 1433 11.96      
5 A1 1346 1276 10.02      
6 A1 898 852 79.41      
7 A1 632 600 1.43      
8 A1 231 219 1.14      
9 A2 3156 2994 0.00      
10 A2 1487 1410 0.00      
11 A2 704 668 0.00      
12 A2 105 99 0.00      
13 E 3157 2995 20.20      
13 E 3157 2995 20.19      
14 E 3152 2989 1.67      
14 E 3152 2989 1.67      
15 E 3070 2912 6.99      
15 E 3070 2912 6.99      
16 E 1500 1423 4.98      
16 E 1500 1423 4.99      
17 E 1493 1416 0.13      
17 E 1493 1416 0.13      
18 E 1337 1268 45.63      
18 E 1337 1268 45.57      
19 E 941 893 189.67      
19 E 941 893 189.58      
20 E 875 830 8.56      
20 E 875 830 8.49      
21 E 727 690 9.04      
21 E 727 690 9.01      
22 E 626 594 7.60      
22 E 626 594 7.61      
23 E 202 191 0.72      
23 E 202 191 0.71      
24 E 126 119 0.01      
24 E 126 119 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 26448.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 25086.8 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 wB97X-D/6-31G*
ABC
0.17579 0.17579 0.10385

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.327
H2 0.000 0.000 1.839
C3 0.000 1.546 -0.200
C4 1.339 -0.773 -0.200
C5 -1.339 -0.773 -0.200
H6 0.000 1.560 -1.242
H7 1.351 -0.780 -1.242
H8 -1.351 -0.780 -1.242
H9 -0.854 2.045 0.151
H10 0.854 2.045 0.151
H11 2.198 -0.283 0.151
H12 1.344 -1.762 0.151
H13 -1.344 -1.762 0.151
H14 -2.198 -0.283 0.151

Atom - Atom Distances (Å)
  Si1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
Si11.51231.63321.63321.63322.21262.21262.21262.22322.22322.22322.22322.22322.2232
H21.51232.55872.55872.55873.45383.45383.45382.78612.78612.78612.78612.78612.7861
C31.63322.55872.67782.67781.04272.88492.88491.04941.04942.88093.58793.58792.8809
C41.63322.55872.67782.67782.88491.04272.88493.58792.88091.04941.04942.88093.5879
C51.63322.55872.67782.67782.88492.88491.04272.88093.58793.58792.88091.04941.0494
H62.21263.45381.04272.88492.88492.70202.70201.70451.70453.18883.84503.84503.1888
H72.21263.45382.88491.04272.88492.70202.70203.84503.18881.70451.70453.18883.8450
H82.21263.45382.88492.88491.04272.70202.70203.18883.84503.84503.18881.70451.7045
H92.22322.78611.04943.58792.88091.70453.84503.18881.70803.83864.39623.83862.6882
H102.22322.78611.04942.88093.58791.70453.18883.84501.70802.68823.83864.39623.8386
H112.22322.78612.88091.04943.58793.18881.70453.84503.83862.68821.70803.83864.3962
H122.22322.78613.58791.04942.88093.84501.70453.18884.39623.83861.70802.68823.8386
H132.22322.78613.58792.88091.04943.84503.18881.70453.83864.39623.83862.68821.7080
H142.22322.78612.88093.58791.04943.18883.84501.70452.68823.83864.39623.83861.7080

picture of trimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C3 H6 109.574 Si1 C3 H9 110.031
Si1 C3 H10 110.031 Si1 C4 H7 109.574
Si1 C4 H11 110.031 Si1 C4 H12 110.031
Si1 C5 H8 109.574 Si1 C5 H13 110.031
Si1 C5 H14 110.031 H2 Si1 C3 108.806
H2 Si1 C4 108.806 H2 Si1 C5 108.806
C3 Si1 C4 110.128 C3 Si1 C5 110.128
C4 Si1 C5 110.128 H6 C3 H9 109.119
H6 C3 H10 109.119 H7 C4 H11 109.119
H7 C4 H12 109.119 H8 C5 H13 109.119
H8 C5 H14 109.119 H9 C3 H10 108.943
H11 C4 H12 108.943 H13 C5 H14 108.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.666      
2 H -0.103      
3 C -0.731      
4 C -0.731      
5 C -0.731      
6 H 0.179      
7 H 0.179      
8 H 0.179      
9 H 0.183      
10 H 0.183      
11 H 0.183      
12 H 0.183      
13 H 0.183      
14 H 0.183      


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 -0.610 0.610
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.598 0.000 0.000
y 0.000 -34.598 0.000
z 0.000 0.000 -35.921
Traceless
 xyz
x 0.662 0.000 0.000
y 0.000 0.662 0.000
z 0.000 0.000 -1.324
Polar
3z2-r2-2.647
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 8.139 0.000 0.000
y 0.000 8.141 0.001
z 0.000 0.001 7.338


<r2> (average value of r2) Å2
<r2> 138.213
(<r2>)1/2 11.756