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All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-370.240288
Energy at 298.15K-370.248023
Nuclear repulsion energy112.881956
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 PBEPBE/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 3083 3041 10.78      
2 A1 2992 2951 3.32      
3 A1 2146 2116 122.49      
4 A1 1433 1413 1.99      
5 A1 1263 1246 9.69      
6 A1 927 914 91.00      
7 A1 852 840 35.83      
8 A1 634 626 3.17      
9 A1 196 193 0.18      
10 A2 3080 3037 0.00      
11 A2 1423 1403 0.00      
12 A2 872 860 0.00      
13 A2 568 560 0.00      
14 A2 151 149 0.00      
15 B1 3081 3039 18.06      
16 B1 2148 2119 172.01      
17 B1 1437 1417 7.69      
18 B1 870 858 77.83      
19 B1 445 438 6.77      
20 B1 166 164 0.01      
21 B2 3084 3041 4.85      
22 B2 2992 2951 5.21      
23 B2 1426 1406 1.64      
24 B2 1256 1239 24.06      
25 B2 898 885 212.97      
26 B2 706 696 11.38      
27 B2 628 619 8.98      

Unscaled Zero Point Vibrational Energy (zpe) 19377.1 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 19111.6 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 PBEPBE/6-31G**
ABC
0.55184 0.19167 0.15875

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.549
H2 -1.211 0.000 1.443
H3 1.211 0.000 1.443
C4 0.000 1.569 -0.514
C5 0.000 -1.569 -0.514
H6 0.000 2.473 0.115
H7 0.000 -2.473 0.115
H8 0.891 1.607 -1.161
H9 -0.891 1.607 -1.161
H10 -0.891 -1.607 -1.161
H11 0.891 -1.607 -1.161

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50481.50481.89481.89482.51102.51102.51042.51042.51042.5104
H21.50482.42112.78482.78483.05713.05713.71243.07693.07693.7124
H31.50482.42112.78482.78483.05713.05713.07693.71243.71243.0769
C41.89482.78482.78483.13721.10174.09051.10211.10213.36133.3613
C51.89482.78482.78483.13724.09051.10173.36133.36131.10211.1021
H62.51103.05713.05711.10174.09054.94651.78121.78124.36724.3672
H72.51103.05713.05714.09051.10174.94654.36724.36721.78121.7812
H82.51043.71243.07691.10213.36131.78124.36721.78203.67523.2143
H92.51043.07693.71241.10213.36131.78124.36721.78203.21433.6752
H102.51043.07693.71243.36131.10214.36721.78123.67523.21431.7820
H112.51043.71243.07693.36131.10214.36721.78123.21433.67521.7820

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.075 Si1 C4 H8 111.008
Si1 C4 H9 111.008 Si1 C5 H7 111.075
Si1 C5 H10 111.008 Si1 C5 H11 111.008
H2 Si1 H3 107.116 H2 Si1 C4 109.464
H2 Si1 C5 109.464 H3 Si1 C4 109.464
H3 Si1 C5 109.464 C4 Si1 C5 111.757
H6 C4 H8 107.854 H6 C4 H9 107.854
H7 C5 H10 107.854 H7 C5 H11 107.854
H8 C4 H9 107.895 H10 C5 H11 107.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.442      
2 H -0.079      
3 H -0.079      
4 C -0.568      
5 C -0.568      
6 H 0.146      
7 H 0.146      
8 H 0.140      
9 H 0.140      
10 H 0.140      
11 H 0.140      


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 -0.877 0.877
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.193 0.000 0.000
y 0.000 -27.690 0.000
z 0.000 0.000 -29.595
Traceless
 xyz
x -0.551 0.000 0.000
y 0.000 1.704 0.000
z 0.000 0.000 -1.153
Polar
3z2-r2-2.307
x2-y2-1.504
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.199 0.000 0.000
y 0.000 7.448 0.000
z 0.000 0.000 6.724


<r2> (average value of r2) Å2
<r2> 93.177
(<r2>)1/2 9.653