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

using model chemistry: B2PLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-370.256303
Energy at 298.15K-370.264216
HF Energy-370.141982
Nuclear repulsion energy113.514116
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 B2PLYP/6-31G*
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 3162 3001 15.35      
2 A1 3079 2923 3.72      
3 A1 2255 2140 141.78      
4 A1 1519 1441 2.36      
5 A1 1358 1289 11.65      
6 A1 987 937 122.20      
7 A1 897 852 31.97      
8 A1 656 623 3.89      
9 A1 205 195 0.62      
10 A2 3158 2997 0.00      
11 A2 1510 1433 0.00      
12 A2 919 872 0.00      
13 A2 600 569 0.00      
14 A2 155 147 0.00      
15 B1 3159 2999 25.50      
16 B1 2254 2139 207.89      
17 B1 1522 1445 8.36      
18 B1 921 874 85.82      
19 B1 470 446 11.95      
20 B1 171 162 0.00      
21 B2 3162 3001 7.33      
22 B2 3079 2923 6.44      
23 B2 1512 1436 1.60      
24 B2 1351 1283 28.17      
25 B2 956 907 252.81      
26 B2 730 693 12.10      
27 B2 665 631 13.22      

Unscaled Zero Point Vibrational Energy (zpe) 20205.2 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 19178.8 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 B2PLYP/6-31G*
ABC
0.55648 0.19383 0.16030

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.201 0.000 1.432
H3 1.201 0.000 1.432
C4 0.000 1.560 -0.513
C5 0.000 -1.560 -0.513
H6 0.000 2.460 0.109
H7 0.000 -2.460 0.109
H8 0.884 1.598 -1.156
H9 -0.884 1.598 -1.156
H10 -0.884 -1.598 -1.156
H11 0.884 -1.598 -1.156

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49001.49001.88731.88732.49942.49942.49902.49902.49902.4990
H21.49002.40172.76692.76693.04053.04053.68753.05783.05783.6875
H31.49002.40172.76692.76693.04053.04053.05783.68753.68753.0578
C41.88732.76692.76693.12001.09394.06801.09421.09423.34203.3420
C51.88732.76692.76693.12004.06801.09393.34203.34201.09421.0942
H62.49943.04053.04051.09394.06804.92051.76791.76794.34194.3419
H72.49943.04053.04054.06801.09394.92054.34194.34191.76791.7679
H82.49903.68753.05781.09423.34201.76794.34191.76843.65273.1961
H92.49903.05783.68751.09423.34201.76794.34191.76843.19613.6527
H102.49903.05783.68753.34201.09424.34191.76793.65273.19611.7684
H112.49903.68753.05783.34201.09424.34191.76793.19613.65271.7684

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.130 Si1 C4 H8 111.083
Si1 C4 H9 111.083 Si1 C5 H7 111.130
Si1 C5 H10 111.083 Si1 C5 H11 111.083
H2 Si1 H3 107.404 H2 Si1 C4 109.462
H2 Si1 C5 109.462 H3 Si1 C4 109.462
H3 Si1 C5 109.462 C4 Si1 C5 111.500
H6 C4 H8 107.788 H6 C4 H9 107.788
H7 C5 H10 107.788 H7 C5 H11 107.788
H8 C4 H9 107.810 H10 C5 H11 107.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.569      
2 H -0.101      
3 H -0.101      
4 C -0.694      
5 C -0.694      
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 -0.770 0.770
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.445 0.000 0.000
y 0.000 -28.359 0.000
z 0.000 0.000 -29.907
Traceless
 xyz
x -0.312 0.000 0.000
y 0.000 1.317 0.000
z 0.000 0.000 -1.005
Polar
3z2-r2-2.009
x2-y2-1.086
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.879 0.000 0.000
y 0.000 6.862 0.000
z 0.000 0.000 6.295


<r2> (average value of r2) Å2
<r2> 92.642
(<r2>)1/2 9.625