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

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-370.508517
Energy at 298.15K-370.516406
Nuclear repulsion energy112.531734
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 B3LYP/SDD
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 3138 3017 27.17      
2 A1 3042 2924 11.67      
3 A1 2156 2072 116.58      
4 A1 1502 1444 8.15      
5 A1 1361 1308 18.11      
6 A1 970 932 125.01      
7 A1 935 899 27.64      
8 A1 645 620 2.59      
9 A1 206 198 0.82      
10 A2 3135 3013 0.00      
11 A2 1494 1436 0.00      
12 A2 935 899 0.00      
13 A2 628 604 0.00      
14 A2 129 124 0.00      
15 B1 3137 3015 45.38      
16 B1 2155 2071 155.26      
17 B1 1503 1445 17.57      
18 B1 948 911 92.26      
19 B1 474 456 14.42      
20 B1 153 147 0.00      
21 B2 3138 3017 13.87      
22 B2 3041 2923 23.77      
23 B2 1495 1437 4.91      
24 B2 1352 1300 38.74      
25 B2 947 911 231.71      
26 B2 722 694 15.68      
27 B2 697 670 24.41      

Unscaled Zero Point Vibrational Energy (zpe) 20017.4 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 19242.7 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 B3LYP/SDD
ABC
0.54901 0.18961 0.15697

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.553
H2 -1.207 0.000 1.443
H3 1.207 0.000 1.443
C4 0.000 1.579 -0.517
C5 0.000 -1.579 -0.517
H6 0.000 2.481 0.109
H7 0.000 -2.481 0.109
H8 0.887 1.619 -1.162
H9 -0.887 1.619 -1.162
H10 -0.887 -1.619 -1.162
H11 0.887 -1.619 -1.162

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49971.49971.90721.90722.52032.52032.51982.51982.51982.5198
H21.49972.41442.79122.79123.06473.06473.71403.08373.08373.7140
H31.49972.41442.79122.79123.06473.06473.08373.71403.71403.0837
C41.90722.79122.79123.15781.09754.10761.09791.09793.38053.3805
C51.90722.79122.79123.15784.10761.09753.38053.38051.09791.0979
H62.52033.06473.06471.09754.10764.96161.77361.77364.38264.3826
H72.52033.06473.06474.10761.09754.96164.38264.38261.77361.7736
H82.51983.71403.08371.09793.38051.77364.38261.77453.69163.2372
H92.51983.08373.71401.09793.38051.77364.38261.77453.23723.6916
H102.51983.08373.71403.38051.09794.38261.77363.69163.23721.7745
H112.51983.71403.08373.38051.09794.38261.77363.23723.69161.7745

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.143 Si1 C4 H8 111.082
Si1 C4 H9 111.082 Si1 C5 H7 111.143
Si1 C5 H10 111.082 Si1 C5 H11 111.082
H2 Si1 H3 107.207 H2 Si1 C4 109.441
H2 Si1 C5 109.441 H3 Si1 C4 109.441
H3 Si1 C5 109.441 C4 Si1 C5 111.759
H6 C4 H8 107.775 H6 C4 H9 107.775
H7 C5 H10 107.775 H7 C5 H11 107.775
H8 C4 H9 107.825 H10 C5 H11 107.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.870      
2 H -0.123      
3 H -0.123      
4 C -0.992      
5 C -0.992      
6 H 0.229      
7 H 0.229      
8 H 0.225      
9 H 0.225      
10 H 0.225      
11 H 0.225      


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 -0.668 0.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.674 0.000 0.000
y 0.000 -28.933 0.000
z 0.000 0.000 -30.226
Traceless
 xyz
x -0.094 0.000 0.000
y 0.000 1.016 0.000
z 0.000 0.000 -0.922
Polar
3z2-r2-1.845
x2-y2-0.740
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.007 0.000 0.000
y 0.000 7.449 0.000
z 0.000 0.000 6.548


<r2> (average value of r2) Å2
<r2> 94.339
(<r2>)1/2 9.713