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

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-370.557403
Energy at 298.15K-370.565248
HF Energy-370.557403
Nuclear repulsion energy113.329670
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 TPSSh/6-31+G**
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 3123 3006 19.29      
2 A1 3041 2927 8.29      
3 A1 2238 2154 144.27      
4 A1 1488 1432 3.41      
5 A1 1318 1269 10.49      
6 A1 974 937 110.75      
7 A1 875 842 31.18      
8 A1 646 622 4.70      
9 A1 201 194 0.79      
10 A2 3119 3002 0.00      
11 A2 1479 1423 0.00      
12 A2 901 867 0.00      
13 A2 581 560 0.00      
14 A2 151 145 0.00      
15 B1 3120 3003 31.96      
16 B1 2237 2153 200.00      
17 B1 1492 1436 10.52      
18 B1 897 863 71.96      
19 B1 456 439 13.03      
20 B1 168 161 0.00      
21 B2 3123 3006 10.28      
22 B2 3040 2926 16.07      
23 B2 1481 1425 2.13      
24 B2 1311 1262 25.48      
25 B2 930 895 249.57      
26 B2 718 691 16.51      
27 B2 645 621 15.94      

Unscaled Zero Point Vibrational Energy (zpe) 19875.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 19129.9 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 TPSSh/6-31+G**
ABC
0.55552 0.19296 0.15966

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.200 0.000 1.431
H3 1.200 0.000 1.431
C4 0.000 1.563 -0.513
C5 0.000 -1.563 -0.513
H6 0.000 2.465 0.110
H7 0.000 -2.465 0.110
H8 0.886 1.602 -1.157
H9 -0.886 1.602 -1.157
H10 -0.886 -1.602 -1.157
H11 0.886 -1.602 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48811.48811.89091.89092.50352.50352.50372.50372.50372.5037
H21.48812.39952.76802.76803.04253.04253.68983.06013.06013.6898
H31.48812.39952.76802.76803.04253.04253.06013.68983.68983.0601
C41.89092.76802.76803.12691.09574.07601.09611.09613.34983.3498
C51.89092.76802.76803.12694.07601.09573.34983.34981.09611.0961
H62.50353.04253.04251.09574.07604.92911.77071.77074.35094.3509
H72.50353.04253.04254.07601.09574.92914.35094.35091.77071.7707
H82.50373.68983.06011.09613.34981.77074.35091.77153.66153.2044
H92.50373.06013.68981.09613.34981.77074.35091.77153.20443.6615
H102.50373.06013.68983.34981.09614.35091.77073.66153.20441.7715
H112.50373.68983.06013.34981.09614.35091.77073.20443.66151.7715

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.101 Si1 C4 H8 111.093
Si1 C4 H9 111.093 Si1 C5 H7 111.101
Si1 C5 H10 111.093 Si1 C5 H11 111.093
H2 Si1 H3 107.461 H2 Si1 C4 109.434
H2 Si1 C5 109.434 H3 Si1 C4 109.434
H3 Si1 C5 109.434 C4 Si1 C5 111.554
H6 C4 H8 107.784 H6 C4 H9 107.784
H7 C5 H10 107.784 H7 C5 H11 107.784
H8 C4 H9 107.830 H10 C5 H11 107.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.654      
2 H -0.128      
3 H -0.128      
4 C -0.712      
5 C -0.712      
6 H 0.174      
7 H 0.174      
8 H 0.169      
9 H 0.169      
10 H 0.169      
11 H 0.169      


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 -0.732 0.732
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.754 0.000 0.000
y 0.000 8.083 0.000
z 0.000 0.000 7.296


<r2> (average value of r2) Å2
<r2> 93.136
(<r2>)1/2 9.651