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: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-407.605300
Energy at 298.15K-407.614746
HF Energy-407.605300
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 B97D3/3-21G
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 3067 3015 43.46      
2 A1 2986 2936 3.66      
3 A1 2097 2061 184.43      
4 A1 1517 1491 13.85      
5 A1 1337 1314 6.52      
6 A1 925 909 81.97      
7 A1 589 579 1.34      
8 A1 221 217 1.34      
9 A2 3069 3017 0.00      
10 A2 1497 1471 0.00      
11 A2 748 735 0.00      
12 A2 115 114 0.00      
13 E 3070 3018 25.05      
13 E 3070 3018 25.07      
14 E 3065 3013 1.57      
14 E 3065 3013 1.57      
15 E 2985 2935 13.33      
15 E 2985 2935 13.32      
16 E 1510 1484 5.51      
16 E 1510 1484 5.50      
17 E 1499 1474 0.32      
17 E 1499 1474 0.32      
18 E 1325 1303 27.48      
18 E 1325 1303 27.48      
19 E 926 911 176.75      
19 E 926 911 176.73      
20 E 892 877 0.83      
20 E 892 877 0.83      
21 E 694 682 11.94      
21 E 694 682 11.93      
22 E 637 626 14.38      
22 E 637 626 14.37      
23 E 191 187 0.93      
23 E 191 187 0.93      
24 E 127 124 0.01      
24 E 127 124 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 26004.3 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 25562.2 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 B97D3/3-21G
ABC
0.16896 0.16896 0.09978

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.391
H2 0.000 0.000 1.906
C3 0.000 1.826 -0.231
C4 1.581 -0.913 -0.231
C5 -1.581 -0.913 -0.231
H6 0.000 1.855 -1.332
H7 1.607 -0.928 -1.332
H8 -1.607 -0.928 -1.332
H9 -0.893 2.361 0.128
H10 0.893 2.361 0.128
H11 2.491 -0.407 0.128
H12 1.598 -1.953 0.128
H13 -1.598 -1.953 0.128
H14 -2.491 -0.407 0.128

Atom - Atom Distances (Å)
  Si1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
Si11.51511.92891.92891.92892.53182.53182.53182.53752.53752.53752.53752.53752.5375
H21.51512.81072.81072.81073.73173.73173.73173.08713.08713.08713.08713.08713.0871
C31.92892.81073.16263.16261.10153.37273.37271.10091.10093.36464.11914.11913.3646
C41.92892.81073.16263.16263.37271.10153.37274.11913.36461.10091.10093.36464.1191
C51.92892.81073.16263.16263.37273.37271.10153.36464.11914.11913.36461.10091.1009
H62.53183.73171.10153.37273.37273.21323.21321.78461.78463.66814.38094.38093.6681
H72.53183.73173.37271.10153.37273.21323.21324.38093.66811.78461.78463.66814.3809
H82.53183.73173.37273.37271.10153.21323.21323.66814.38094.38093.66811.78461.7846
H92.53753.08711.10094.11913.36461.78464.38093.66811.78544.37154.98174.37153.1963
H102.53753.08711.10093.36464.11911.78463.66814.38091.78543.19634.37154.98174.3715
H112.53753.08713.36461.10094.11913.66811.78464.38094.37153.19631.78544.37154.9817
H122.53753.08714.11911.10093.36464.38091.78463.66814.98174.37151.78543.19634.3715
H132.53753.08714.11913.36461.10094.38093.66811.78464.37154.98174.37153.19631.7854
H142.53753.08713.36464.11911.10093.66814.38091.78463.19634.37154.98174.37151.7854

picture of trimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C3 H6 109.731 Si1 C3 H9 110.148
Si1 C3 H10 110.148 Si1 C4 H7 109.731
Si1 C4 H11 110.148 Si1 C4 H12 110.148
Si1 C5 H8 109.731 Si1 C5 H13 110.148
Si1 C5 H14 110.148 H2 Si1 C3 108.858
H2 Si1 C4 108.858 H2 Si1 C5 108.858
C3 Si1 C4 110.078 C3 Si1 C5 110.078
C4 Si1 C5 110.078 H6 C3 H9 108.976
H6 C3 H10 108.976 H7 C4 H11 108.976
H7 C4 H12 108.976 H8 C5 H13 108.976
H8 C5 H14 108.976 H9 C3 H10 108.834
H11 C4 H12 108.834 H13 C5 H14 108.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.144      
2 H -0.150      
3 C -0.946      
4 C -0.946      
5 C -0.946      
6 H 0.202      
7 H 0.202      
8 H 0.202      
9 H 0.206      
10 H 0.206      
11 H 0.206      
12 H 0.206      
13 H 0.206      
14 H 0.206      


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 -0.562 0.562
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.327 0.000 0.000
y 0.000 -35.327 0.000
z 0.000 0.000 -36.501
Traceless
 xyz
x 0.587 0.000 0.000
y 0.000 0.587 0.000
z 0.000 0.000 -1.174
Polar
3z2-r2-2.348
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 8.145 0.000 0.000
y 0.000 8.145 -0.000
z 0.000 -0.000 7.214


<r2> (average value of r2) Å2
<r2> 143.019
(<r2>)1/2 11.959