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

using model chemistry: B3LYP/aug-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 B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-370.606665
Energy at 298.15K-370.614558
Nuclear repulsion energy113.676126
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/aug-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 3098 2997 13.30      
2 A1 3028 2929 5.20      
3 A1 2192 2121 121.61      
4 A1 1467 1419 2.12      
5 A1 1296 1254 8.67      
6 A1 967 935 99.58      
7 A1 866 837 29.99      
8 A1 646 625 5.06      
9 A1 207 200 0.81      
10 A2 3094 2994 0.00      
11 A2 1459 1412 0.00      
12 A2 895 866 0.00      
13 A2 590 571 0.00      
14 A2 153 148 0.00      
15 B1 3096 2995 22.17      
16 B1 2190 2119 163.93      
17 B1 1472 1424 6.58      
18 B1 887 859 66.07      
19 B1 468 453 12.70      
20 B1 171 165 0.00      
21 B2 3098 2998 7.45      
22 B2 3028 2929 7.77      
23 B2 1461 1413 1.04      
24 B2 1290 1248 24.02      
25 B2 927 897 225.64      
26 B2 717 694 17.48      
27 B2 652 631 14.56      

Unscaled Zero Point Vibrational Energy (zpe) 19706.8 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 19066.4 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/aug-cc-pVTZ
ABC
0.55891 0.19415 0.16069

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.547
H2 -1.200 0.000 1.430
H3 1.200 0.000 1.430
C4 0.000 1.559 -0.511
C5 0.000 -1.559 -0.511
H6 0.000 2.455 0.111
H7 0.000 -2.455 0.111
H8 0.882 1.597 -1.152
H9 -0.882 1.597 -1.152
H10 -0.882 -1.597 -1.152
H11 0.882 -1.597 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48921.48921.88491.88492.49382.49382.49362.49362.49362.4936
H21.48922.39952.76382.76383.03443.03443.68133.05253.05253.6813
H31.48922.39952.76382.76383.03443.03443.05253.68133.68133.0525
C41.88492.76382.76383.11871.09084.06251.09121.09123.33933.3393
C51.88492.76382.76383.11874.06251.09083.33933.33931.09121.0912
H62.49383.03443.03441.09084.06254.91051.76371.76374.33524.3352
H72.49383.03443.03444.06251.09084.91054.33524.33521.76371.7637
H82.49363.68133.05251.09123.33931.76374.33521.76463.64893.1938
H92.49363.05253.68131.09123.33931.76374.33521.76463.19383.6489
H102.49363.05253.68133.33931.09124.33521.76373.64893.19381.7646
H112.49363.68133.05253.33931.09124.33521.76373.19383.64891.7646

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.046 Si1 C4 H8 111.005
Si1 C4 H9 111.005 Si1 C5 H7 111.046
Si1 C5 H10 111.005 Si1 C5 H11 111.005
H2 Si1 H3 107.340 H2 Si1 C4 109.440
H2 Si1 C5 109.440 H3 Si1 C4 109.440
H3 Si1 C5 109.440 C4 Si1 C5 111.643
H6 C4 H8 107.863 H6 C4 H9 107.863
H7 C5 H10 107.863 H7 C5 H11 107.863
H8 C4 H9 107.914 H10 C5 H11 107.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.209      
2 H -0.347      
3 H -0.347      
4 C -0.801      
5 C -0.801      
6 H 0.173      
7 H 0.173      
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 -0.739 0.739
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.855 0.000 0.000
y 0.000 -29.050 0.000
z 0.000 0.000 -30.476
Traceless
 xyz
x -0.092 0.000 0.000
y 0.000 1.116 0.000
z 0.000 0.000 -1.024
Polar
3z2-r2-2.048
x2-y2-0.805
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.501 0.000 0.000
y 0.000 9.124 0.000
z 0.000 0.000 8.132


<r2> (average value of r2) Å2
<r2> 92.795
(<r2>)1/2 9.633