return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*
 hartrees
Energy at 0K-407.731810
Energy at 298.15K-407.741474
HF Energy-407.731810
Nuclear repulsion energy174.534391
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/3-21G*
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 3143 2979 27.21      
2 A1 3064 2904 1.91      
3 A1 2241 2124 175.80      
4 A1 1545 1464 18.63      
5 A1 1379 1307 15.97      
6 A1 933 884 99.64      
7 A1 649 615 1.22      
8 A1 235 222 0.87      
9 A2 3146 2982 0.00      
10 A2 1522 1443 0.00      
11 A2 733 695 0.00      
12 A2 120 114 0.00      
13 E 3147 2983 15.51      
13 E 3147 2983 15.53      
14 E 3141 2977 1.14      
14 E 3141 2977 1.14      
15 E 3064 2904 4.44      
15 E 3064 2904 4.45      
16 E 1536 1455 8.16      
16 E 1536 1455 8.16      
17 E 1527 1447 0.38      
17 E 1527 1447 0.38      
18 E 1373 1301 72.07      
18 E 1373 1301 72.05      
19 E 966 916 214.83      
19 E 966 916 214.76      
20 E 902 855 4.40      
20 E 902 854 4.37      
21 E 747 708 7.79      
21 E 747 708 7.80      
22 E 653 619 6.92      
22 E 653 619 6.95      
23 E 207 196 0.62      
23 E 206 196 0.62      
24 E 137 130 0.01      
24 E 137 130 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 26751.2 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 25354.8 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/3-21G*
ABC
0.17604 0.17604 0.10411

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

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 -1.243
H7 1.351 -0.780 -1.243
H8 -1.351 -0.780 -1.243
H9 -0.854 2.045 0.150
H10 0.854 2.045 0.150
H11 2.198 -0.283 0.150
H12 1.344 -1.762 0.150
H13 -1.344 -1.762 0.150
H14 -2.198 -0.283 0.150

Atom - Atom Distances (Å)
  Si1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
Si11.51201.63311.63311.63312.21302.21302.21302.22352.22352.22352.22352.22352.2235
H21.51202.55882.55882.55883.45413.45413.45412.78672.78672.78672.78672.78672.7867
C31.63312.55882.67712.67711.04282.88442.88441.04951.04952.88083.58763.58762.8808
C41.63312.55882.67712.67712.88441.04282.88443.58762.88081.04951.04952.88083.5876
C51.63312.55882.67712.67712.88442.88441.04282.88083.58763.58762.88081.04951.0495
H62.21303.45411.04282.88442.88442.70152.70151.70431.70433.18873.84473.84473.1887
H72.21303.45412.88441.04282.88442.70152.70153.84473.18871.70431.70433.18873.8447
H82.21303.45412.88442.88441.04282.70152.70153.18873.84473.84473.18871.70431.7043
H92.22352.78671.04953.58762.88081.70433.84473.18871.70783.83894.39653.83892.6886
H102.22352.78671.04952.88083.58761.70433.18873.84471.70782.68863.83894.39653.8389
H112.22352.78672.88081.04953.58763.18871.70433.84473.83892.68861.70783.83894.3965
H122.22352.78673.58761.04952.88083.84471.70433.18874.39653.83891.70782.68863.8389
H132.22352.78673.58762.88081.04953.84473.18871.70433.83894.39653.83892.68861.7078
H142.22352.78672.88083.58761.04953.18873.84471.70432.68863.83894.39653.83891.7078

picture of trimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C3 H6 109.611 Si1 C3 H9 110.058
Si1 C3 H10 110.058 Si1 C4 H7 109.611
Si1 C4 H11 110.058 Si1 C4 H12 110.058
Si1 C5 H8 109.611 Si1 C5 H13 110.058
Si1 C5 H14 110.058 H2 Si1 C3 108.835
H2 Si1 C4 108.835 H2 Si1 C5 108.835
C3 Si1 C4 110.100 C3 Si1 C5 110.100
C4 Si1 C5 110.100 H6 C3 H9 109.089
H6 C3 H10 109.089 H7 C4 H11 109.089
H7 C4 H12 109.089 H8 C5 H13 109.089
H8 C5 H14 109.089 H9 C3 H10 108.913
H11 C4 H12 108.913 H13 C5 H14 108.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.979      
2 H -0.104      
3 C -0.923      
4 C -0.923      
5 C -0.923      
6 H 0.207      
7 H 0.207      
8 H 0.207      
9 H 0.212      
10 H 0.212      
11 H 0.212      
12 H 0.212      
13 H 0.212      
14 H 0.212      


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 -0.646 0.646
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.638 0.000 0.000
y 0.000 -34.638 0.000
z 0.000 0.000 -35.992
Traceless
 xyz
x 0.677 0.000 0.000
y 0.000 0.677 0.000
z 0.000 0.000 -1.353
Polar
3z2-r2-2.707
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 7.588 0.000 0.000
y 0.000 7.590 0.001
z 0.000 0.001 6.891


<r2> (average value of r2) Å2
<r2> 138.001
(<r2>)1/2 11.747