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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-370.488514
Energy at 298.15K-370.496326
HF Energy-370.488514
Nuclear repulsion energy 
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/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 3154 2992 13.43      
2 A1 3067 2909 3.78      
3 A1 2179 2067 145.02      
4 A1 1496 1419 3.45      
5 A1 1342 1273 16.65      
6 A1 974 924 118.89      
7 A1 884 838 35.41      
8 A1 667 633 3.56      
9 A1 202 192 0.53      
10 A2 3149 2987 0.00      
11 A2 1495 1418 0.00      
12 A2 907 861 0.00      
13 A2 591 560 0.00      
14 A2 128 121 0.00      
15 B1 3150 2988 23.11      
16 B1 2174 2062 211.35      
17 B1 1508 1430 11.35      
18 B1 908 862 89.86      
19 B1 454 431 11.05      
20 B1 160 152 0.00      
21 B2 3154 2992 6.86      
22 B2 3067 2909 6.00      
23 B2 1490 1413 2.63      
24 B2 1337 1268 41.31      
25 B2 942 894 247.80      
26 B2 739 701 10.20      
27 B2 650 617 11.33      

Unscaled Zero Point Vibrational Energy (zpe) 19983.8 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 18954.7 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 wB97X-D/6-31G*
ABC
0.55382 0.19527 0.16109

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.201 0.000 1.432
H3 1.201 0.000 1.432
C4 0.000 1.556 -0.513
C5 0.000 -1.556 -0.513
H6 0.000 2.458 0.109
H7 0.000 -2.458 0.109
H8 0.886 1.591 -1.157
H9 -0.886 1.591 -1.157
H10 -0.886 -1.591 -1.157
H11 0.886 -1.591 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49071.49071.88391.88392.49692.49692.49542.49542.49542.4954
H21.49072.40272.76532.76533.03903.03903.68643.05523.05523.6864
H31.49072.40272.76532.76533.03903.03903.05523.68643.68643.0552
C41.88392.76532.76533.11151.09534.06121.09561.09563.33163.3316
C51.88392.76532.76533.11154.06121.09533.33163.33161.09561.0956
H62.49693.03903.03901.09534.06124.91531.77131.77134.33304.3330
H72.49693.03903.03904.06121.09534.91534.33304.33301.77131.7713
H82.49543.68643.05521.09563.33161.77134.33301.77113.64123.1814
H92.49543.05523.68641.09563.33161.77134.33301.77113.18143.6412
H102.49543.05523.68643.33161.09564.33301.77133.64123.18141.7711
H112.49543.68643.05523.33161.09564.33301.77133.18143.64121.7711

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.104 Si1 C4 H8 110.973
Si1 C4 H9 110.973 Si1 C5 H7 111.104
Si1 C5 H10 110.973 Si1 C5 H11 110.973
H2 Si1 H3 107.390 H2 Si1 C4 109.507
H2 Si1 C5 109.507 H3 Si1 C4 109.507
H3 Si1 C5 109.507 C4 Si1 C5 111.338
H6 C4 H8 107.895 H6 C4 H9 107.895
H7 C5 H10 107.895 H7 C5 H11 107.895
H8 C4 H9 107.857 H10 C5 H11 107.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.540      
2 H -0.093      
3 H -0.093      
4 C -0.736      
5 C -0.736      
6 H 0.190      
7 H 0.190      
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 -0.806 0.806
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.103 0.000 0.000
y 0.000 -27.920 0.000
z 0.000 0.000 -29.557
Traceless
 xyz
x -0.364 0.000 0.000
y 0.000 1.410 0.000
z 0.000 0.000 -1.046
Polar
3z2-r2-2.092
x2-y2-1.183
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.957 0.000 0.000
y 0.000 6.873 0.000
z 0.000 0.000 6.362


<r2> (average value of r2) Å2
<r2> 92.095
(<r2>)1/2 9.597