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

using model chemistry: HF/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-369.384438
Energy at 298.15K-369.392580
Nuclear repulsion energy113.917778
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 HF/cc-pVTZ
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 3218 2929 25.72      
2 A1 3147 2865 7.20      
3 A1 2284 2079 150.96      
4 A1 1578 1436 1.67      
5 A1 1410 1284 10.22      
6 A1 1042 948 128.99      
7 A1 923 840 33.03      
8 A1 679 618 6.30      
9 A1 222 202 1.32      
10 A2 3212 2923 0.00      
11 A2 1570 1429 0.00      
12 A2 956 870 0.00      
13 A2 624 568 0.00      
14 A2 163 149 0.00      
15 B1 3214 2925 42.19      
16 B1 2271 2067 211.99      
17 B1 1582 1439 5.64      
18 B1 950 864 82.55      
19 B1 500 455 18.28      
20 B1 183 166 0.01      
21 B2 3217 2928 14.66      
22 B2 3147 2864 11.51      
23 B2 1572 1431 0.69      
24 B2 1406 1279 27.62      
25 B2 1003 913 271.62      
26 B2 752 685 19.18      
27 B2 694 632 16.91      

Unscaled Zero Point Vibrational Energy (zpe) 20758.2 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 18892.0 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 HF/cc-pVTZ
ABC
0.56044 0.19480 0.16112

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.197 0.000 1.426
H3 1.197 0.000 1.426
C4 0.000 1.558 -0.512
C5 0.000 -1.558 -0.512
H6 0.000 2.448 0.107
H7 0.000 -2.448 0.107
H8 0.877 1.594 -1.149
H9 -0.877 1.594 -1.149
H10 -0.877 -1.594 -1.149
H11 0.877 -1.594 -1.149

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48501.48501.88371.88372.48762.48762.48792.48792.48792.4879
H21.48502.39492.75952.75953.02783.02783.67113.04533.04533.6711
H31.48502.39492.75952.75953.02783.02783.04533.67113.67113.0453
C41.88372.75952.75953.11501.08454.05321.08501.08503.33293.3329
C51.88372.75952.75953.11504.05321.08453.33293.33291.08501.0850
H62.48763.02783.02781.08454.05324.89641.75411.75414.32284.3228
H72.48763.02783.02784.05321.08454.89644.32284.32281.75411.7541
H82.48793.67113.04531.08503.33291.75414.32281.75493.63913.1880
H92.48793.04533.67111.08503.33291.75414.32281.75493.18803.6391
H102.48793.04533.67113.33291.08504.32281.75413.63913.18801.7549
H112.48793.67113.04533.33291.08504.32281.75413.18803.63911.7549

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.991 Si1 C4 H8 110.984
Si1 C4 H9 110.984 Si1 C5 H7 110.991
Si1 C5 H10 110.984 Si1 C5 H11 110.984
H2 Si1 H3 107.477 H2 Si1 C4 109.431
H2 Si1 C5 109.431 H3 Si1 C4 109.431
H3 Si1 C5 109.431 C4 Si1 C5 111.550
H6 C4 H8 107.903 H6 C4 H9 107.903
H7 C5 H10 107.903 H7 C5 H11 107.903
H8 C4 H9 107.937 H10 C5 H11 107.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.367      
2 H -0.075      
3 H -0.075      
4 C -0.412      
5 C -0.412      
6 H 0.102      
7 H 0.102      
8 H 0.101      
9 H 0.101      
10 H 0.101      
11 H 0.101      


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 -0.712 0.712
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.885 0.000 0.000
y 0.000 -29.233 0.000
z 0.000 0.000 -30.508
Traceless
 xyz
x -0.015 0.000 0.000
y 0.000 0.963 0.000
z 0.000 0.000 -0.949
Polar
3z2-r2-1.898
x2-y2-0.652
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.739 0.000 0.000
y 0.000 7.814 0.000
z 0.000 0.000 7.153


<r2> (average value of r2) Å2
<r2> 92.582
(<r2>)1/2 9.622