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

using model chemistry: LSDA/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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-369.278228
Energy at 298.15K-369.285944
Nuclear repulsion energy114.338838
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 LSDA/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 3071 3037 2.57      
2 A1 2976 2944 1.65      
3 A1 2141 2117 92.78      
4 A1 1385 1370 3.67      
5 A1 1216 1203 15.20      
6 A1 908 898 74.04      
7 A1 828 819 37.53      
8 A1 661 654 2.91      
9 A1 192 190 0.29      
10 A2 3066 3032 0.00      
11 A2 1375 1360 0.00      
12 A2 855 846 0.00      
13 A2 552 546 0.00      
14 A2 152 150 0.00      
15 B1 3066 3032 4.98      
16 B1 2144 2121 120.27      
17 B1 1390 1375 10.94      
18 B1 844 835 68.29      
19 B1 440 435 6.67      
20 B1 166 164 0.00      
21 B2 3071 3038 1.42      
22 B2 2977 2945 1.17      
23 B2 1377 1362 2.49      
24 B2 1210 1196 41.15      
25 B2 875 865 192.12      
26 B2 732 724 8.94      
27 B2 606 600 8.36      

Unscaled Zero Point Vibrational Energy (zpe) 19137.2 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 18928.6 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 LSDA/cc-pVTZ
ABC
0.56057 0.19883 0.16429

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.544
H2 -1.207 0.000 1.433
H3 1.207 0.000 1.433
C4 0.000 1.537 -0.508
C5 0.000 -1.537 -0.508
H6 0.000 2.443 0.113
H7 0.000 -2.443 0.113
H8 0.889 1.569 -1.153
H9 -0.889 1.569 -1.153
H10 -0.889 -1.569 -1.153
H11 0.889 -1.569 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49981.49981.86231.86232.48092.48092.47592.47592.47592.4759
H21.49982.41482.75482.75483.02823.02823.68053.04173.04173.6805
H31.49982.41482.75482.75483.02823.02823.04173.68053.68053.0417
C41.86232.75482.75483.07431.09844.02851.09911.09913.29443.2944
C51.86232.75482.75483.07434.02851.09843.29443.29441.09911.0991
H62.48093.02823.02821.09844.02854.88651.77731.77734.29994.2999
H72.48093.02823.02824.02851.09844.88654.29994.29991.77731.7773
H82.47593.68053.04171.09913.29441.77734.29991.77813.60613.1372
H92.47593.04173.68051.09913.29441.77734.29991.77813.13723.6061
H102.47593.04173.68053.29441.09914.29991.77733.60613.13721.7781
H112.47593.68053.04173.29441.09914.29991.77733.13723.60611.7781

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.207 Si1 C4 H8 110.803
Si1 C4 H9 110.803 Si1 C5 H7 111.207
Si1 C5 H10 110.803 Si1 C5 H11 110.803
H2 Si1 H3 107.228 H2 Si1 C4 109.567
H2 Si1 C5 109.567 H3 Si1 C4 109.567
H3 Si1 C5 109.567 C4 Si1 C5 111.256
H6 C4 H8 107.958 H6 C4 H9 107.958
H7 C5 H10 107.958 H7 C5 H11 107.958
H8 C4 H9 107.982 H10 C5 H11 107.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.104      
2 H -0.001      
3 H -0.001      
4 C -0.431      
5 C -0.431      
6 H 0.129      
7 H 0.129      
8 H 0.126      
9 H 0.126      
10 H 0.126      
11 H 0.126      


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 -0.870 0.870
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.673 0.000 0.000
y 0.000 -28.437 0.000
z 0.000 0.000 -30.250
Traceless
 xyz
x -0.330 0.000 0.000
y 0.000 1.524 0.000
z 0.000 0.000 -1.195
Polar
3z2-r2-2.389
x2-y2-1.236
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.456 0.000 0.000
y 0.000 8.817 0.000
z 0.000 0.000 8.011


<r2> (average value of r2) Å2
<r2> 91.294
(<r2>)1/2 9.555