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

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-369.384722
Energy at 298.15K-369.392854
HF Energy-369.384722
Nuclear repulsion energy114.126298
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 HF/Def2TZVPP
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 3220 2919 25.47      
2 A1 3150 2855 6.84      
3 A1 2288 2074 151.26      
4 A1 1577 1429 1.82      
5 A1 1410 1278 11.26      
6 A1 1045 947 128.93      
7 A1 920 834 32.82      
8 A1 679 615 6.23      
9 A1 223 202 1.33      
10 A2 3214 2913 0.00      
11 A2 1569 1422 0.00      
12 A2 956 867 0.00      
13 A2 623 565 0.00      
14 A2 164 149 0.00      
15 B1 3217 2916 41.53      
16 B1 2272 2059 210.75      
17 B1 1581 1433 6.00      
18 B1 948 859 81.89      
19 B1 500 454 18.17      
20 B1 185 167 0.01      
21 B2 3219 2918 14.43      
22 B2 3150 2855 10.90      
23 B2 1571 1424 0.71      
24 B2 1405 1274 30.29      
25 B2 1005 911 274.01      
26 B2 753 682 19.06      
27 B2 692 627 16.14      

Unscaled Zero Point Vibrational Energy (zpe) 20767.1 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 18823.3 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 HF/Def2TZVPP
ABC
0.56276 0.19561 0.16182

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.547
H2 -1.195 0.000 1.422
H3 1.195 0.000 1.422
C4 0.000 1.553 -0.511
C5 0.000 -1.553 -0.511
H6 0.000 2.444 0.108
H7 0.000 -2.444 0.108
H8 0.877 1.589 -1.148
H9 -0.877 1.589 -1.148
H10 -0.877 -1.589 -1.148
H11 0.877 -1.589 -1.148

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48121.48121.87861.87862.48292.48292.48362.48362.48362.4836
H21.48122.38992.75222.75223.02123.02123.66423.03863.03863.6642
H31.48122.38992.75222.75223.02123.02123.03863.66423.66423.0386
C41.87862.75222.75223.10521.08454.04381.08501.08503.32373.3237
C51.87862.75222.75223.10524.04381.08453.32373.32371.08501.0850
H62.48293.02123.02121.08454.04384.88731.75381.75384.31404.3140
H72.48293.02123.02124.04381.08454.88734.31404.31401.75381.7538
H82.48363.66423.03861.08503.32371.75384.31401.75453.63073.1786
H92.48363.03863.66421.08503.32371.75384.31401.75453.17863.6307
H102.48363.03863.66423.32371.08504.31401.75383.63073.17861.7545
H112.48363.66423.03863.32371.08504.31401.75383.17863.63071.7545

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.988 Si1 C4 H8 111.019
Si1 C4 H9 111.019 Si1 C5 H7 110.988
Si1 C5 H10 111.019 Si1 C5 H11 111.019
H2 Si1 H3 107.558 H2 Si1 C4 109.431
H2 Si1 C5 109.431 H3 Si1 C4 109.431
H3 Si1 C5 109.431 C4 Si1 C5 111.474
H6 C4 H8 107.881 H6 C4 H9 107.881
H7 C5 H10 107.881 H7 C5 H11 107.881
H8 C4 H9 107.909 H10 C5 H11 107.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.553      
2 H -0.130      
3 H -0.130      
4 C -0.362      
5 C -0.362      
6 H 0.074      
7 H 0.074      
8 H 0.071      
9 H 0.071      
10 H 0.071      
11 H 0.071      


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 -0.708 0.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.853 0.000 0.000
y 0.000 -29.217 0.000
z 0.000 0.000 -30.489
Traceless
 xyz
x -0.000 0.000 0.000
y 0.000 0.954 0.000
z 0.000 0.000 -0.954
Polar
3z2-r2-1.908
x2-y2-0.637
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.758 0.000 0.000
y 0.000 7.886 0.000
z 0.000 0.000 7.202


<r2> (average value of r2) Å2
<r2> 92.275
(<r2>)1/2 9.606