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

using model chemistry: B97D3/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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-370.528208
Energy at 298.15K-370.535995
HF Energy-370.528208
Nuclear repulsion energy113.312608
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 B97D3/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 3059 3012 16.10      
2 A1 2980 2935 7.36      
3 A1 2142 2109 125.66      
4 A1 1438 1416 1.57      
5 A1 1265 1245 6.86      
6 A1 941 927 94.53      
7 A1 850 837 27.46      
8 A1 630 621 5.14      
9 A1 203 200 0.71      
10 A2 3054 3007 0.00      
11 A2 1431 1409 0.00      
12 A2 875 861 0.00      
13 A2 576 567 0.00      
14 A2 146 144 0.00      
15 B1 3055 3008 27.36      
16 B1 2143 2110 166.95      
17 B1 1444 1421 5.74      
18 B1 869 856 60.66      
19 B1 454 447 11.94      
20 B1 164 162 0.00      
21 B2 3060 3013 10.08      
22 B2 2980 2935 11.02      
23 B2 1432 1410 0.90      
24 B2 1257 1238 18.35      
25 B2 901 887 212.19      
26 B2 698 687 17.96      
27 B2 639 629 15.27      

Unscaled Zero Point Vibrational Energy (zpe) 19341.8 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19045.9 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 B97D3/aug-cc-pVTZ
ABC
0.54981 0.19405 0.16003

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.206 0.000 1.439
H3 1.206 0.000 1.439
C4 0.000 1.559 -0.516
C5 0.000 -1.559 -0.516
H6 0.000 2.464 0.100
H7 0.000 -2.464 0.100
H8 0.886 1.589 -1.160
H9 -0.886 1.589 -1.160
H10 -0.886 -1.589 -1.160
H11 0.886 -1.589 -1.160

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49631.49631.89131.89132.50562.50562.49942.49942.49942.4994
H21.49632.41222.77692.77693.05303.05303.69573.06343.06343.6957
H31.49632.41222.77692.77693.05303.05303.06343.69573.69573.0634
C41.89132.77692.77693.11871.09474.07051.09541.09543.33323.3332
C51.89132.77692.77693.11874.07051.09473.33323.33321.09541.0954
H62.50563.05303.05301.09474.07054.92841.77161.77164.33584.3358
H72.50563.05303.05304.07051.09474.92844.33584.33581.77161.7716
H82.49943.69573.06341.09543.33321.77164.33581.77153.63823.1777
H92.49943.06343.69571.09543.33321.77164.33581.77153.17773.6382
H102.49943.06343.69573.33321.09544.33581.77163.63823.17771.7715
H112.49943.69573.06343.33321.09544.33581.77163.17773.63821.7715

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.277 Si1 C4 H8 110.779
Si1 C4 H9 110.779 Si1 C5 H7 111.277
Si1 C5 H10 110.779 Si1 C5 H11 110.779
H2 Si1 H3 107.432 H2 Si1 C4 109.565
H2 Si1 C5 109.565 H3 Si1 C4 109.565
H3 Si1 C5 109.565 C4 Si1 C5 111.073
H6 C4 H8 107.975 H6 C4 H9 107.975
H7 C5 H10 107.975 H7 C5 H11 107.975
H8 C4 H9 107.923 H10 C5 H11 107.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.879      
2 H -0.259      
3 H -0.259      
4 C -0.587      
5 C -0.587      
6 H 0.123      
7 H 0.123      
8 H 0.142      
9 H 0.142      
10 H 0.142      
11 H 0.142      


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 -0.761 0.761
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.775 0.000 0.000
y 0.000 -28.903 0.000
z 0.000 0.000 -30.407
Traceless
 xyz
x -0.120 0.000 0.000
y 0.000 1.187 0.000
z 0.000 0.000 -1.067
Polar
3z2-r2-2.135
x2-y2-0.872
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.711 0.000 0.000
y 0.000 9.430 0.000
z 0.000 0.000 8.408


<r2> (average value of r2) Å2
<r2> 93.059
(<r2>)1/2 9.647