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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-370.606663
Energy at 298.15K-370.614561
HF Energy-370.606663
Nuclear repulsion energy113.676479
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 B3LYPultrafine/aug-cc-pVTZ
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 3098 2997 13.31      
2 A1 3027 2929 5.20      
3 A1 2196 2124 121.79      
4 A1 1467 1420 2.13      
5 A1 1296 1254 8.73      
6 A1 966 934 99.39      
7 A1 865 837 30.07      
8 A1 645 624 5.09      
9 A1 209 202 0.80      
10 A2 3094 2993 0.00      
11 A2 1459 1412 0.00      
12 A2 895 866 0.00      
13 A2 589 570 0.00      
14 A2 154 149 0.00      
15 B1 3095 2994 22.17      
16 B1 2193 2122 164.09      
17 B1 1471 1424 6.61      
18 B1 887 858 66.02      
19 B1 467 452 12.76      
20 B1 171 166 0.00      
21 B2 3098 2997 7.42      
22 B2 3027 2929 7.78      
23 B2 1461 1414 1.03      
24 B2 1290 1248 24.02      
25 B2 927 897 225.54      
26 B2 717 694 17.41      
27 B2 652 631 14.79      

Unscaled Zero Point Vibrational Energy (zpe) 19708.0 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 19067.5 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 B3LYPultrafine/aug-cc-pVTZ
ABC
0.55907 0.19413 0.16068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.200 0.000 1.430
H3 1.200 0.000 1.430
C4 0.000 1.559 -0.512
C5 0.000 -1.559 -0.512
H6 0.000 2.455 0.110
H7 0.000 -2.455 0.110
H8 0.882 1.596 -1.153
H9 -0.882 1.596 -1.153
H10 -0.882 -1.596 -1.153
H11 0.882 -1.596 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48921.48921.88521.88522.49412.49412.49402.49402.49402.4940
H21.48922.40062.76422.76423.03503.03503.68173.05273.05273.6817
H31.48922.40062.76422.76423.03503.03503.05273.68173.68173.0527
C41.88522.76422.76423.11781.09084.06201.09121.09123.33833.3383
C51.88522.76422.76423.11784.06201.09083.33833.33831.09121.0912
H62.49413.03503.03501.09084.06204.91051.76361.76364.33444.3344
H72.49413.03503.03504.06201.09084.91054.33444.33441.76361.7636
H82.49403.68173.05271.09123.33831.76364.33441.76443.64763.1925
H92.49403.05273.68171.09123.33831.76364.33441.76443.19253.6476
H102.49403.05273.68173.33831.09124.33441.76363.64763.19251.7644
H112.49403.68173.05273.33831.09124.33441.76363.19253.64761.7644

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.046 Si1 C4 H8 111.018
Si1 C4 H9 111.018 Si1 C5 H7 111.046
Si1 C5 H10 111.018 Si1 C5 H11 111.018
H2 Si1 H3 107.412 H2 Si1 C4 109.442
H2 Si1 C5 109.442 H3 Si1 C4 109.442
H3 Si1 C5 109.442 C4 Si1 C5 111.569
H6 C4 H8 107.857 H6 C4 H9 107.857
H7 C5 H10 107.857 H7 C5 H11 107.857
H8 C4 H9 107.899 H10 C5 H11 107.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.209      
2 H -0.347      
3 H -0.347      
4 C -0.801      
5 C -0.801      
6 H 0.173      
7 H 0.173      
8 H 0.185      
9 H 0.185      
10 H 0.185      
11 H 0.185      


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 -0.740 0.740
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.855 0.000 0.000
y 0.000 -29.049 0.000
z 0.000 0.000 -30.477
Traceless
 xyz
x -0.092 0.000 0.000
y 0.000 1.117 0.000
z 0.000 0.000 -1.025
Polar
3z2-r2-2.050
x2-y2-0.806
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.501 0.000 0.000
y 0.000 9.124 0.000
z 0.000 0.000 8.133


<r2> (average value of r2) Å2
<r2> 92.797
(<r2>)1/2 9.633