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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-19.998935
Energy at 298.15K-20.006699
Nuclear repulsion energy42.687128
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 B3LYP/CEP-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 3114 3007 35.33      
2 A1 3036 2932 7.88      
3 A1 2174 2100 122.55      
4 A1 1477 1426 5.25      
5 A1 1309 1264 16.61      
6 A1 954 921 111.19      
7 A1 864 834 30.04      
8 A1 645 623 4.17      
9 A1 200 193 0.66      
10 A2 3111 3004 0.00      
11 A2 1468 1418 0.00      
12 A2 892 861 0.00      
13 A2 584 564 0.00      
14 A2 137 133 0.00      
15 B1 3113 3006 54.03      
16 B1 2175 2101 180.45      
17 B1 1480 1429 13.19      
18 B1 886 856 78.15      
19 B1 454 439 8.86      
20 B1 161 156 0.00      
21 B2 3114 3007 15.54      
22 B2 3035 2931 15.37      
23 B2 1470 1420 3.07      
24 B2 1302 1257 41.42      
25 B2 926 894 232.40      
26 B2 717 692 13.40      
27 B2 641 619 8.77      

Unscaled Zero Point Vibrational Energy (zpe) 19719.1 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 19042.7 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 B3LYP/CEP-31G*
ABC
0.54944 0.19057 0.15783

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.211 0.000 1.442
H3 1.211 0.000 1.442
C4 0.000 1.573 -0.515
C5 0.000 -1.573 -0.515
H6 0.000 2.479 0.117
H7 0.000 -2.479 0.117
H8 0.893 1.615 -1.164
H9 -0.893 1.615 -1.164
H10 -0.893 -1.615 -1.164
H11 0.893 -1.615 -1.164

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50321.50321.90051.90052.51662.51662.51942.51942.51942.5194
H21.50322.42132.78782.78783.06053.06053.71833.08253.08253.7183
H31.50322.42132.78782.78783.06053.06053.08253.71833.71833.0825
C41.90052.78782.78783.14631.10434.10091.10461.10463.37383.3738
C51.90052.78782.78783.14634.10091.10433.37383.37381.10461.1046
H62.51663.06053.06051.10434.10094.95761.78441.78444.38144.3814
H72.51663.06053.06054.10091.10434.95764.38144.38141.78441.7844
H82.51943.71833.08251.10463.37381.78444.38141.78593.69083.2299
H92.51943.08253.71831.10463.37381.78444.38141.78593.22993.6908
H102.51943.08253.71833.37381.10464.38141.78443.69083.22991.7859
H112.51943.71833.08253.37381.10464.38141.78443.22993.69081.7859

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.963 Si1 C4 H8 111.159
Si1 C4 H9 111.159 Si1 C5 H7 110.963
Si1 C5 H10 111.159 Si1 C5 H11 111.159
H2 Si1 H3 107.290 H2 Si1 C4 109.427
H2 Si1 C5 109.427 H3 Si1 C4 109.427
H3 Si1 C5 109.427 C4 Si1 C5 111.739
H6 C4 H8 107.764 H6 C4 H9 107.764
H7 C5 H10 107.764 H7 C5 H11 107.764
H8 C4 H9 107.875 H10 C5 H11 107.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.075      
2 H 0.021      
3 H 0.021      
4 C -0.495      
5 C -0.495      
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 -0.653 0.653
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.758 0.000 0.000
y 0.000 -27.319 0.000
z 0.000 0.000 -28.397
Traceless
 xyz
x 0.099 0.000 0.000
y 0.000 0.759 0.000
z 0.000 0.000 -0.858
Polar
3z2-r2-1.716
x2-y2-0.440
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.702 0.000 0.000
y 0.000 7.118 0.000
z 0.000 0.000 6.424


<r2> (average value of r2) Å2
<r2> 78.964
(<r2>)1/2 8.886