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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-370.514963
Energy at 298.15K-370.522799
Nuclear repulsion energy114.007459
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 B1B95/6-311G*
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 3133 3003 15.23      
2 A1 3050 2924 5.31      
3 A1 2203 2112 123.60      
4 A1 1483 1421 5.14      
5 A1 1314 1259 14.93      
6 A1 957 918 109.31      
7 A1 872 836 36.49      
8 A1 661 634 3.86      
9 A1 201 193 0.79      
10 A2 3128 2999 0.00      
11 A2 1473 1412 0.00      
12 A2 895 858 0.00      
13 A2 584 560 0.00      
14 A2 145 139 0.00      
15 B1 3130 3000 26.17      
16 B1 2200 2108 165.96      
17 B1 1487 1426 13.82      
18 B1 893 856 82.56      
19 B1 455 436 12.11      
20 B1 164 157 0.00      
21 B2 3133 3003 8.27      
22 B2 3050 2924 9.01      
23 B2 1475 1414 2.97      
24 B2 1306 1252 38.33      
25 B2 922 884 247.78      
26 B2 733 703 12.34      
27 B2 644 618 14.14      

Unscaled Zero Point Vibrational Energy (zpe) 19844.9 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 19023.3 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 B1B95/6-311G*
ABC
0.56172 0.19579 0.16201

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.545
H2 -1.199 0.000 1.428
H3 1.199 0.000 1.428
C4 0.000 1.551 -0.509
C5 0.000 -1.551 -0.509
H6 0.000 2.451 0.109
H7 0.000 -2.451 0.109
H8 0.881 1.593 -1.152
H9 -0.881 1.593 -1.152
H10 -0.881 -1.593 -1.152
H11 0.881 -1.593 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48891.48891.87531.87532.48922.48922.48932.48932.48932.4893
H21.48892.39802.75592.75593.03033.03033.67753.04913.04913.6775
H31.48892.39802.75592.75593.03033.03033.04913.67753.67753.0491
C41.87532.75592.75593.10201.09164.04921.09201.09203.32823.3282
C51.87532.75592.75593.10204.04921.09163.32823.32821.09201.0920
H62.48923.03033.03031.09164.04924.90141.76161.76164.32694.3269
H72.48923.03033.03034.04921.09164.90144.32694.32691.76161.7616
H82.48933.67753.04911.09203.32821.76164.32691.76273.64163.1865
H92.48933.04913.67751.09203.32821.76164.32691.76273.18653.6416
H102.48933.04913.67753.32821.09204.32691.76163.64163.18651.7627
H112.48933.67753.04913.32821.09204.32691.76163.18653.64161.7627

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.308 Si1 C4 H8 111.295
Si1 C4 H9 111.295 Si1 C5 H7 111.308
Si1 C5 H10 111.295 Si1 C5 H11 111.295
H2 Si1 H3 107.276 H2 Si1 C4 109.467
H2 Si1 C5 109.467 H3 Si1 C4 109.467
H3 Si1 C5 109.467 C4 Si1 C5 111.597
H6 C4 H8 107.561 H6 C4 H9 107.561
H7 C5 H10 107.561 H7 C5 H11 107.561
H8 C4 H9 107.626 H10 C5 H11 107.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.699      
2 H -0.085      
3 H -0.085      
4 C -0.979      
5 C -0.979      
6 H 0.242      
7 H 0.242      
8 H 0.237      
9 H 0.237      
10 H 0.237      
11 H 0.237      


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 -0.782 0.782
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.575 0.000 0.000
y 0.000 -28.652 0.000
z 0.000 0.000 -30.155
Traceless
 xyz
x -0.172 0.000 0.000
y 0.000 1.213 0.000
z 0.000 0.000 -1.042
Polar
3z2-r2-2.083
x2-y2-0.924
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.613 0.000 0.000
y 0.000 7.600 0.000
z 0.000 0.000 7.060


<r2> (average value of r2) Å2
<r2> 92.098
(<r2>)1/2 9.597