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

using model chemistry: wB97X-D/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 wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-370.552325
Energy at 298.15K-370.560123
HF Energy-370.552325
Nuclear repulsion energy114.063284
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 wB97X-D/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 3132 2996 11.43      
2 A1 3048 2916 4.61      
3 A1 2151 2057 118.20      
4 A1 1459 1395 2.43      
5 A1 1296 1239 12.01      
6 A1 967 925 99.68      
7 A1 861 824 33.34      
8 A1 666 637 4.42      
9 A1 204 195 0.71      
10 A2 3127 2991 0.00      
11 A2 1462 1398 0.00      
12 A2 894 855 0.00      
13 A2 585 559 0.00      
14 A2 114 109 0.00      
15 B1 3128 2992 19.74      
16 B1 2145 2052 161.39      
17 B1 1474 1410 7.63      
18 B1 884 846 71.49      
19 B1 456 437 12.11      
20 B1 156 150 0.00      
21 B2 3132 2996 6.99      
22 B2 3049 2916 6.21      
23 B2 1452 1389 1.51      
24 B2 1291 1235 33.61      
25 B2 927 886 223.86      
26 B2 737 705 14.29      
27 B2 641 614 11.97      

Unscaled Zero Point Vibrational Energy (zpe) 19717.9 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 18862.1 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 wB97X-D/aug-cc-pVTZ
ABC
0.55674 0.19700 0.16244

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.201 0.000 1.428
H3 1.201 0.000 1.428
C4 0.000 1.549 -0.512
C5 0.000 -1.549 -0.512
H6 0.000 2.446 0.108
H7 0.000 -2.446 0.108
H8 0.882 1.582 -1.152
H9 -0.882 1.582 -1.152
H10 -0.882 -1.582 -1.152
H11 0.882 -1.582 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48871.48871.87691.87692.48572.48572.48422.48422.48422.4842
H21.48872.40132.75772.75773.02823.02823.67413.04343.04343.6741
H31.48872.40132.75772.75773.02823.02823.04343.67413.67413.0434
C41.87692.75772.75773.09811.09034.04321.09081.09083.31513.3151
C51.87692.75772.75773.09814.04321.09033.31513.31511.09081.0908
H62.48573.02823.02821.09034.04324.89271.76461.76464.31174.3117
H72.48573.02823.02824.04321.09034.89274.31174.31171.76461.7646
H82.48423.67413.04341.09083.31511.76464.31171.76453.62203.1632
H92.48423.04343.67411.09083.31511.76464.31171.76453.16323.6220
H102.48423.04343.67413.31511.09084.31171.76463.62203.16321.7645
H112.48423.67413.04343.31511.09084.31171.76463.16323.62201.7645

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.004 Si1 C4 H8 110.869
Si1 C4 H9 110.869 Si1 C5 H7 111.004
Si1 C5 H10 110.869 Si1 C5 H11 110.869
H2 Si1 H3 107.513 H2 Si1 C4 109.502
H2 Si1 C5 109.502 H3 Si1 C4 109.502
H3 Si1 C5 109.502 C4 Si1 C5 111.243
H6 C4 H8 108.004 H6 C4 H9 108.004
H7 C5 H10 108.004 H7 C5 H11 108.004
H8 C4 H9 107.964 H10 C5 H11 107.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.783      
2 H -0.200      
3 H -0.200      
4 C -0.967      
5 C -0.967      
6 H 0.258      
7 H 0.258      
8 H 0.259      
9 H 0.259      
10 H 0.259      
11 H 0.259      


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 -0.770 0.770
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.469 0.000 0.000
y 0.000 -28.552 0.000
z 0.000 0.000 -30.077
Traceless
 xyz
x -0.155 0.000 0.000
y 0.000 1.221 0.000
z 0.000 0.000 -1.067
Polar
3z2-r2-2.133
x2-y2-0.917
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.411 0.000 0.000
y 0.000 8.872 0.000
z 0.000 0.000 7.998


<r2> (average value of r2) Å2
<r2> 91.801
(<r2>)1/2 9.581