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 SiH2(CH3)2 (dimethylsilane)

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-370.470796
Energy at 298.15K-370.478647
Nuclear repulsion energy113.476878
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 B3PW91/6-31G**
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 3149 3018 12.04      
2 A1 3058 2930 3.49      
3 A1 2207 2115 135.83      
4 A1 1474 1413 2.55      
5 A1 1308 1254 12.25      
6 A1 963 923 104.38      
7 A1 875 839 37.28      
8 A1 650 623 3.70      
9 A1 204 196 0.36      
10 A2 3145 3015 0.00      
11 A2 1465 1404 0.00      
12 A2 898 861 0.00      
13 A2 587 563 0.00      
14 A2 151 145 0.00      
15 B1 3147 3016 20.08      
16 B1 2206 2114 193.44      
17 B1 1478 1417 8.63      
18 B1 896 859 84.35      
19 B1 461 441 9.14      
20 B1 168 161 0.00      
21 B2 3149 3018 5.55      
22 B2 3058 2930 5.89      
23 B2 1467 1406 1.71      
24 B2 1302 1247 30.79      
25 B2 930 891 235.34      
26 B2 724 694 12.43      
27 B2 649 622 10.41      

Unscaled Zero Point Vibrational Energy (zpe) 19884.3 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 19057.1 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 B3PW91/6-31G**
ABC
0.55858 0.19336 0.16020

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.546
H2 -1.202 0.000 1.434
H3 1.202 0.000 1.434
C4 0.000 1.562 -0.511
C5 0.000 -1.562 -0.511
H6 0.000 2.460 0.115
H7 0.000 -2.460 0.115
H8 0.885 1.602 -1.154
H9 -0.885 1.602 -1.154
H10 -0.885 -1.602 -1.154
H11 0.885 -1.602 -1.154

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49371.49371.88621.88622.49742.49742.49832.49832.49832.4983
H21.49372.40342.76852.76853.03863.03863.69013.05993.05993.6901
H31.49372.40342.76852.76853.03863.03863.05993.69013.69013.0599
C41.88622.76852.76853.12441.09444.07061.09481.09483.34823.3482
C51.88622.76852.76853.12444.07061.09443.34823.34821.09481.0948
H62.49743.03863.03861.09444.07064.91991.76921.76924.34694.3469
H72.49743.03863.03864.07061.09444.91994.34694.34691.76921.7692
H82.49833.69013.05991.09483.34821.76924.34691.76993.66073.2044
H92.49833.05993.69011.09483.34821.76924.34691.76993.20443.6607
H102.49833.05993.69013.34821.09484.34691.76923.66073.20441.7699
H112.49833.69013.05993.34821.09484.34691.76923.20443.66071.7699

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.029 Si1 C4 H8 111.073
Si1 C4 H9 111.073 Si1 C5 H7 111.029
Si1 C5 H10 111.073 Si1 C5 H11 111.073
H2 Si1 H3 107.121 H2 Si1 C4 109.443
H2 Si1 C5 109.443 H3 Si1 C4 109.443
H3 Si1 C5 109.443 C4 Si1 C5 111.831
H6 C4 H8 107.825 H6 C4 H9 107.825
H7 C5 H10 107.825 H7 C5 H11 107.825
H8 C4 H9 107.865 H10 C5 H11 107.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.568      
2 H -0.111      
3 H -0.111      
4 C -0.616      
5 C -0.616      
6 H 0.151      
7 H 0.151      
8 H 0.146      
9 H 0.146      
10 H 0.146      
11 H 0.146      


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 -0.833 0.833
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.057 0.000 0.000
y 0.000 -27.760 0.000
z 0.000 0.000 -29.500
Traceless
 xyz
x -0.427 0.000 0.000
y 0.000 1.518 0.000
z 0.000 0.000 -1.091
Polar
3z2-r2-2.183
x2-y2-1.297
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.057 0.000 0.000
y 0.000 7.144 0.000
z 0.000 0.000 6.512


<r2> (average value of r2) Å2
<r2> 92.421
(<r2>)1/2 9.614