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: B1B95/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G**
 hartrees
Energy at 0K-370.487070
Energy at 298.15K-370.494907
Nuclear repulsion energy113.805424
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 B1B95/6-31G**
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 3162 3019 11.15      
2 A1 3068 2930 3.15      
3 A1 2212 2112 132.07      
4 A1 1472 1406 2.40      
5 A1 1304 1245 12.11      
6 A1 958 915 103.22      
7 A1 871 831 37.63      
8 A1 656 627 3.57      
9 A1 201 192 0.38      
10 A2 3158 3015 0.00      
11 A2 1463 1397 0.00      
12 A2 894 854 0.00      
13 A2 581 554 0.00      
14 A2 153 146 0.00      
15 B1 3159 3017 18.74      
16 B1 2212 2112 186.92      
17 B1 1476 1410 8.47      
18 B1 890 850 82.92      
19 B1 454 434 9.14      
20 B1 169 162 0.00      
21 B2 3162 3019 5.14      
22 B2 3068 2930 5.09      
23 B2 1466 1399 1.68      
24 B2 1297 1239 30.07      
25 B2 924 883 235.81      
26 B2 729 696 11.79      
27 B2 642 613 10.70      

Unscaled Zero Point Vibrational Energy (zpe) 19901.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19001.7 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 B1B95/6-31G**
ABC
0.56039 0.19485 0.16132

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.546
H2 -1.200 0.000 1.430
H3 1.200 0.000 1.430
C4 0.000 1.556 -0.510
C5 0.000 -1.556 -0.510
H6 0.000 2.453 0.113
H7 0.000 -2.453 0.113
H8 0.884 1.594 -1.152
H9 -0.884 1.594 -1.152
H10 -0.884 -1.594 -1.152
H11 0.884 -1.594 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49061.49061.88021.88022.49082.49082.49062.49062.49062.4906
H21.49062.39982.76122.76123.03163.03163.68073.05073.05073.6807
H31.49062.39982.76122.76123.03163.03163.05073.68073.68073.0507
C41.88022.76122.76123.11171.09254.05711.09281.09283.33373.3337
C51.88022.76122.76123.11174.05711.09253.33373.33371.09281.0928
H62.49083.03163.03161.09254.05714.90601.76641.76644.33114.3311
H72.49083.03163.03164.05711.09254.90604.33114.33111.76641.7664
H82.49063.68073.05071.09283.33371.76644.33111.76723.64473.1876
H92.49063.05073.68071.09283.33371.76644.33111.76723.18763.6447
H102.49063.05073.68073.33371.09284.33111.76643.64473.18761.7672
H112.49063.68073.05073.33371.09284.33111.76643.18763.64471.7672

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.048 Si1 C4 H8 111.011
Si1 C4 H9 111.011 Si1 C5 H7 111.048
Si1 C5 H10 111.011 Si1 C5 H11 111.011
H2 Si1 H3 107.219 H2 Si1 C4 109.457
H2 Si1 C5 109.457 H3 Si1 C4 109.457
H3 Si1 C5 109.457 C4 Si1 C5 111.686
H6 C4 H8 107.860 H6 C4 H9 107.860
H7 C5 H10 107.860 H7 C5 H11 107.860
H8 C4 H9 107.904 H10 C5 H11 107.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.533      
2 H -0.102      
3 H -0.102      
4 C -0.587      
5 C -0.587      
6 H 0.144      
7 H 0.144      
8 H 0.139      
9 H 0.139      
10 H 0.139      
11 H 0.139      


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 -0.825 0.825
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.049 0.000 0.000
y 0.000 -27.757 0.000
z 0.000 0.000 -29.478
Traceless
 xyz
x -0.431 0.000 0.000
y 0.000 1.507 0.000
z 0.000 0.000 -1.076
Polar
3z2-r2-2.151
x2-y2-1.292
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.039 0.000 0.000
y 0.000 7.150 0.000
z 0.000 0.000 6.504


<r2> (average value of r2) Å2
<r2> 91.923
(<r2>)1/2 9.588