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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-370.580372
Energy at 298.15K-370.588253
Nuclear repulsion energy113.519437
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/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 3098 2994 19.95      
2 A1 3028 2926 6.45      
3 A1 2199 2125 127.45      
4 A1 1490 1440 4.55      
5 A1 1328 1284 13.19      
6 A1 971 938 117.32      
7 A1 881 851 32.94      
8 A1 649 627 4.51      
9 A1 206 199 0.95      
10 A2 3094 2990 0.00      
11 A2 1481 1431 0.00      
12 A2 905 874 0.00      
13 A2 598 578 0.00      
14 A2 147 142 0.00      
15 B1 3096 2991 33.70      
16 B1 2194 2120 173.77      
17 B1 1495 1445 12.64      
18 B1 904 873 81.84      
19 B1 467 452 13.87      
20 B1 166 160 0.00      
21 B2 3098 2994 10.87      
22 B2 3028 2926 11.23      
23 B2 1483 1433 2.64      
24 B2 1321 1276 33.94      
25 B2 937 906 253.85      
26 B2 720 696 15.06      
27 B2 660 638 14.92      

Unscaled Zero Point Vibrational Energy (zpe) 19821.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 19153.7 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/6-311G*
ABC
0.55766 0.19365 0.16025

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.549
H2 -1.200 0.000 1.431
H3 1.200 0.000 1.431
C4 0.000 1.560 -0.511
C5 0.000 -1.560 -0.511
H6 0.000 2.462 0.108
H7 0.000 -2.462 0.108
H8 0.882 1.604 -1.156
H9 -0.882 1.604 -1.156
H10 -0.882 -1.604 -1.156
H11 0.882 -1.604 -1.156

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48971.48971.88591.88592.50092.50092.50182.50182.50182.5018
H21.48972.40052.76512.76513.04173.04173.68843.06083.06083.6884
H31.48972.40052.76512.76513.04173.04173.06083.68843.68843.0608
C41.88592.76512.76513.12021.09354.06921.09401.09403.34803.3480
C51.88592.76512.76513.12024.06921.09353.34803.34801.09401.0940
H62.50093.04173.04171.09354.06924.92361.76381.76384.34864.3486
H72.50093.04173.04174.06921.09354.92364.34864.34861.76381.7638
H82.50183.68843.06081.09403.34801.76384.34861.76483.66223.2089
H92.50183.06083.68841.09403.34801.76384.34861.76483.20893.6622
H102.50183.06083.68843.34801.09404.34861.76383.66223.20891.7648
H112.50183.68843.06083.34801.09404.34861.76383.20893.66221.7648

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.359 Si1 C4 H8 111.400
Si1 C4 H9 111.400 Si1 C5 H7 111.359
Si1 C5 H10 111.400 Si1 C5 H11 111.400
H2 Si1 H3 107.357 H2 Si1 C4 109.438
H2 Si1 C5 109.438 H3 Si1 C4 109.438
H3 Si1 C5 109.438 C4 Si1 C5 111.634
H6 C4 H8 107.471 H6 C4 H9 107.471
H7 C5 H10 107.471 H7 C5 H11 107.471
H8 C4 H9 107.529 H10 C5 H11 107.529
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.766      
2 H -0.103      
3 H -0.103      
4 C -0.954      
5 C -0.954      
6 H 0.228      
7 H 0.228      
8 H 0.223      
9 H 0.223      
10 H 0.223      
11 H 0.223      


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 -0.741 0.741
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.910 0.000 0.000
y 0.000 -29.110 0.000
z 0.000 0.000 -30.505
Traceless
 xyz
x -0.103 0.000 0.000
y 0.000 1.098 0.000
z 0.000 0.000 -0.995
Polar
3z2-r2-1.989
x2-y2-0.800
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.636 0.000 0.000
y 0.000 7.617 0.000
z 0.000 0.000 7.078


<r2> (average value of r2) Å2
<r2> 93.071
(<r2>)1/2 9.647