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

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-370.431382
Energy at 298.15K-370.439232
Nuclear repulsion energy112.647855
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 B1B95/6-31G
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 3176 3029 13.86      
2 A1 3075 2932 5.94      
3 A1 2152 2052 144.48      
4 A1 1513 1443 7.60      
5 A1 1360 1297 15.52      
6 A1 939 896 133.08      
7 A1 929 886 3.82      
8 A1 645 615 2.95      
9 A1 196 187 0.70      
10 A2 3172 3025 0.00      
11 A2 1504 1435 0.00      
12 A2 925 882 0.00      
13 A2 611 582 0.00      
14 A2 137 131 0.00      
15 B1 3174 3027 24.00      
16 B1 2159 2059 208.92      
17 B1 1515 1445 17.41      
18 B1 939 896 87.81      
19 B1 454 433 12.92      
20 B1 151 144 0.00      
21 B2 3176 3029 6.88      
22 B2 3075 2932 11.29      
23 B2 1506 1436 5.24      
24 B2 1352 1289 35.91      
25 B2 927 884 200.76      
26 B2 726 693 13.30      
27 B2 683 651 25.14      

Unscaled Zero Point Vibrational Energy (zpe) 20084.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 19154.2 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 B1B95/6-31G
ABC
0.54968 0.18993 0.15728

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.211 0.000 1.445
H3 1.211 0.000 1.445
C4 0.000 1.579 -0.518
C5 0.000 -1.579 -0.518
H6 0.000 2.472 0.112
H7 0.000 -2.472 0.112
H8 0.886 1.612 -1.157
H9 -0.886 1.612 -1.157
H10 -0.886 -1.612 -1.157
H11 0.886 -1.612 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50491.50491.90711.90712.51122.51122.51102.51102.51102.5110
H21.50492.42212.79502.79503.05873.05873.71073.07853.07853.7107
H31.50492.42212.79502.79503.05873.05873.07853.71073.71073.0785
C41.90712.79502.79503.15811.09314.10011.09341.09343.37303.3730
C51.90712.79502.79503.15814.10011.09313.37303.37301.09341.0934
H62.51123.05873.05871.09314.10014.94481.77121.77124.36804.3680
H72.51123.05873.05874.10011.09314.94484.36804.36801.77121.7712
H82.51103.71073.07851.09343.37301.77124.36801.77223.67903.2240
H92.51103.07853.71071.09343.37301.77124.36801.77223.22403.6790
H102.51103.07853.71073.37301.09344.36801.77123.67903.22401.7722
H112.51103.71073.07853.37301.09344.36801.77123.22403.67901.7722

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.707 Si1 C4 H8 110.674
Si1 C4 H9 110.674 Si1 C5 H7 110.707
Si1 C5 H10 110.674 Si1 C5 H11 110.674
H2 Si1 H3 107.173 H2 Si1 C4 109.443
H2 Si1 C5 109.443 H3 Si1 C4 109.443
H3 Si1 C5 109.443 C4 Si1 C5 111.783
H6 C4 H8 108.211 H6 C4 H9 108.211
H7 C5 H10 108.211 H7 C5 H11 108.211
H8 C4 H9 108.271 H10 C5 H11 108.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.687      
2 H -0.117      
3 H -0.117      
4 C -0.769      
5 C -0.769      
6 H 0.183      
7 H 0.183      
8 H 0.180      
9 H 0.180      
10 H 0.180      
11 H 0.180      


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 -0.767 0.767
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.549 0.000 0.000
y 0.000 -28.270 0.000
z 0.000 0.000 -29.909
Traceless
 xyz
x -0.459 0.000 0.000
y 0.000 1.459 0.000
z 0.000 0.000 -0.999
Polar
3z2-r2-1.999
x2-y2-1.279
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.049 0.000 0.000
y 0.000 7.024 0.000
z 0.000 0.000 6.468


<r2> (average value of r2) Å2
<r2> 93.916
(<r2>)1/2 9.691