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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-84.912846
Energy at 298.15K-84.920748
Nuclear repulsion energy59.761924
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/LANL2DZ
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 3139 3017 28.74      
2 A1 3043 2925 11.33      
3 A1 2195 2110 117.91      
4 A1 1502 1444 7.84      
5 A1 1363 1310 19.57      
6 A1 974 937 114.76      
7 A1 939 902 31.49      
8 A1 649 624 1.97      
9 A1 208 200 0.56      
10 A2 3136 3014 0.00      
11 A2 1494 1436 0.00      
12 A2 941 904 0.00      
13 A2 628 604 0.00      
14 A2 129 124 0.00      
15 B1 3138 3016 46.74      
16 B1 2199 2113 153.05      
17 B1 1504 1446 17.43      
18 B1 949 912 93.31      
19 B1 476 457 10.89      
20 B1 154 148 0.00      
21 B2 3138 3017 14.36      
22 B2 3043 2925 24.51      
23 B2 1496 1438 5.13      
24 B2 1352 1300 40.89      
25 B2 950 913 220.41      
26 B2 726 698 10.99      
27 B2 698 671 21.38      

Unscaled Zero Point Vibrational Energy (zpe) 20081.4 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19302.3 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 B3LYP/LANL2DZ
ABC
0.55245 0.19135 0.15834

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.200 0.000 1.437
H3 1.200 0.000 1.437
C4 0.000 1.571 -0.515
C5 0.000 -1.571 -0.515
H6 0.000 2.474 0.110
H7 0.000 -2.474 0.110
H8 0.887 1.610 -1.160
H9 -0.887 1.610 -1.160
H10 -0.887 -1.610 -1.160
H11 0.887 -1.610 -1.160

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49081.49081.89871.89872.51272.51272.51202.51202.51202.5120
H21.49082.39902.77772.77773.05263.05263.70023.07183.07183.7002
H31.49082.39902.77772.77773.05263.05263.07183.70023.70023.0718
C41.89872.77772.77773.14221.09744.09261.09781.09783.36523.3652
C51.89872.77772.77773.14224.09261.09743.36523.36521.09781.0978
H62.51273.05263.05261.09744.09264.94711.77351.77354.36784.3678
H72.51273.05263.05264.09261.09744.94714.36784.36781.77351.7735
H82.51203.70023.07181.09783.36521.77354.36781.77403.67683.2206
H92.51203.07183.70021.09783.36521.77354.36781.77403.22063.6768
H102.51203.07183.70023.36521.09784.36781.77353.67683.22061.7740
H112.51203.70023.07183.36521.09784.36781.77353.22063.67681.7740

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.157 Si1 C4 H8 111.089
Si1 C4 H9 111.089 Si1 C5 H7 111.157
Si1 C5 H10 111.089 Si1 C5 H11 111.089
H2 Si1 H3 107.143 H2 Si1 C4 109.479
H2 Si1 C5 109.479 H3 Si1 C4 109.479
H3 Si1 C5 109.479 C4 Si1 C5 111.675
H6 C4 H8 107.776 H6 C4 H9 107.776
H7 C5 H10 107.776 H7 C5 H11 107.776
H8 C4 H9 107.795 H10 C5 H11 107.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.808      
2 H -0.121      
3 H -0.121      
4 C -0.958      
5 C -0.958      
6 H 0.227      
7 H 0.227      
8 H 0.224      
9 H 0.224      
10 H 0.224      
11 H 0.224      


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 -0.618 0.618
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.217 0.000 0.000
y 0.000 -27.456 0.000
z 0.000 0.000 -28.693
Traceless
 xyz
x -0.142 0.000 0.000
y 0.000 0.999 0.000
z 0.000 0.000 -0.857
Polar
3z2-r2-1.714
x2-y2-0.761
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.810 0.000 0.000
y 0.000 7.177 0.000
z 0.000 0.000 6.390


<r2> (average value of r2) Å2
<r2> 89.751
(<r2>)1/2 9.474