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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-370.283570
Energy at 298.15K-370.291414
HF Energy-370.283570
Nuclear repulsion energy113.542511
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 PBE1PBE/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 3164 3007 10.62      
2 A1 3074 2922 3.03      
3 A1 2228 2117 139.73      
4 A1 1495 1421 3.52      
5 A1 1328 1262 14.67      
6 A1 961 913 110.00      
7 A1 882 838 35.72      
8 A1 657 625 3.31      
9 A1 202 192 0.38      
10 A2 3160 3003 0.00      
11 A2 1485 1411 0.00      
12 A2 902 857 0.00      
13 A2 586 557 0.00      
14 A2 152 144 0.00      
15 B1 3162 3005 17.99      
16 B1 2228 2117 202.15      
17 B1 1499 1424 10.95      
18 B1 903 858 88.62      
19 B1 457 434 9.32      
20 B1 168 160 0.00      
21 B2 3165 3007 4.93      
22 B2 3075 2922 4.84      
23 B2 1488 1414 2.36      
24 B2 1321 1256 36.31      
25 B2 932 886 237.94      
26 B2 731 694 10.22      
27 B2 648 616 11.04      

Unscaled Zero Point Vibrational Energy (zpe) 20025.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19030.3 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 PBE1PBE/6-31G*
ABC
0.55772 0.19401 0.16061

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.547
H2 -1.203 0.000 1.434
H3 1.203 0.000 1.434
C4 0.000 1.559 -0.511
C5 0.000 -1.559 -0.511
H6 0.000 2.459 0.113
H7 0.000 -2.459 0.113
H8 0.886 1.598 -1.155
H9 -0.886 1.598 -1.155
H10 -0.886 -1.598 -1.155
H11 0.886 -1.598 -1.155

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49481.49481.88411.88412.49732.49732.49662.49662.49662.4966
H21.49482.40592.76792.76793.03993.03993.69033.05893.05893.6903
H31.49482.40592.76792.76793.03993.03993.05893.69033.69033.0589
C41.88412.76792.76793.11811.09534.06641.09561.09563.34113.3411
C51.88412.76792.76793.11814.06641.09533.34113.34111.09561.0956
H62.49733.03993.03991.09534.06644.91851.77041.77044.34164.3416
H72.49733.03993.03994.06641.09534.91854.34164.34161.77041.7704
H82.49663.69033.05891.09563.34111.77044.34161.77103.65313.1951
H92.49663.05893.69031.09563.34111.77044.34161.77103.19513.6531
H102.49663.05893.69033.34111.09564.34161.77043.65313.19511.7710
H112.49663.69033.05893.34111.09564.34161.77043.19513.65311.7710

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.119 Si1 C4 H8 111.047
Si1 C4 H9 111.047 Si1 C5 H7 111.119
Si1 C5 H10 111.047 Si1 C5 H11 111.047
H2 Si1 H3 107.175 H2 Si1 C4 109.469
H2 Si1 C5 109.469 H3 Si1 C4 109.469
H3 Si1 C5 109.469 C4 Si1 C5 111.680
H6 C4 H8 107.815 H6 C4 H9 107.815
H7 C5 H10 107.815 H7 C5 H11 107.815
H8 C4 H9 107.844 H10 C5 H11 107.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.515      
2 H -0.082      
3 H -0.082      
4 C -0.759      
5 C -0.759      
6 H 0.198      
7 H 0.198      
8 H 0.193      
9 H 0.193      
10 H 0.193      
11 H 0.193      


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 -0.842 0.842
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.141 0.000 0.000
y 0.000 -27.858 0.000
z 0.000 0.000 -29.593
Traceless
 xyz
x -0.415 0.000 0.000
y 0.000 1.509 0.000
z 0.000 0.000 -1.094
Polar
3z2-r2-2.188
x2-y2-1.283
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.963 0.000 0.000
y 0.000 6.989 0.000
z 0.000 0.000 6.400


<r2> (average value of r2) Å2
<r2> 92.327
(<r2>)1/2 9.609