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

using model chemistry: B3LYP/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 B3LYP/6-31G
 hartrees
Energy at 0K-370.489023
Energy at 298.15K-370.496873
Nuclear repulsion energy112.123715
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/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 3143 3024 18.56      
2 A1 3053 2937 7.43      
3 A1 2133 2052 146.95      
4 A1 1517 1459 5.72      
5 A1 1364 1313 11.81      
6 A1 944 908 134.52      
7 A1 929 894 6.88      
8 A1 629 605 3.08      
9 A1 198 190 0.80      
10 A2 3140 3020 0.00      
11 A2 1509 1452 0.00      
12 A2 927 892 0.00      
13 A2 614 590 0.00      
14 A2 138 132 0.00      
15 B1 3141 3022 31.34      
16 B1 2139 2058 214.64      
17 B1 1519 1462 13.96      
18 B1 941 906 86.14      
19 B1 459 441 14.30      
20 B1 152 146 0.00      
21 B2 3143 3024 9.05      
22 B2 3053 2937 14.58      
23 B2 1511 1453 4.11      
24 B2 1356 1305 27.17      
25 B2 932 897 208.09      
26 B2 710 683 19.93      
27 B2 688 661 21.33      

Unscaled Zero Point Vibrational Energy (zpe) 19990.7 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 19231.0 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/6-31G
ABC
0.54541 0.18771 0.15547

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.555
H2 -1.214 0.000 1.450
H3 1.214 0.000 1.450
C4 0.000 1.589 -0.520
C5 0.000 -1.589 -0.520
H6 0.000 2.484 0.111
H7 0.000 -2.484 0.111
H8 0.887 1.624 -1.161
H9 -0.887 1.624 -1.161
H10 -0.887 -1.624 -1.161
H11 0.887 -1.624 -1.161

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50821.50821.91841.91842.52312.52312.52372.52372.52372.5237
H21.50822.42762.80702.80703.07163.07163.72433.09223.09223.7243
H31.50822.42762.80702.80703.07163.07163.09223.72433.72433.0922
C41.91842.80702.80703.17811.09514.12151.09551.09553.39423.3942
C51.91842.80702.80703.17814.12151.09513.39423.39421.09551.0955
H62.52313.07163.07161.09514.12154.96771.77401.77404.39084.3908
H72.52313.07163.07164.12151.09514.96774.39084.39081.77401.7740
H82.52373.72433.09221.09553.39421.77404.39081.77503.70093.2474
H92.52373.09223.72431.09553.39421.77404.39081.77503.24743.7009
H102.52373.09223.72433.39421.09554.39081.77403.70093.24741.7750
H112.52373.72433.09223.39421.09554.39081.77403.24743.70091.7750

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.718 Si1 C4 H8 110.745
Si1 C4 H9 110.745 Si1 C5 H7 110.718
Si1 C5 H10 110.745 Si1 C5 H11 110.745
H2 Si1 H3 107.188 H2 Si1 C4 109.422
H2 Si1 C5 109.422 H3 Si1 C4 109.422
H3 Si1 C5 109.422 C4 Si1 C5 111.851
H6 C4 H8 108.158 H6 C4 H9 108.158
H7 C5 H10 108.158 H7 C5 H11 108.158
H8 C4 H9 108.215 H10 C5 H11 108.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.695      
2 H -0.126      
3 H -0.126      
4 C -0.702      
5 C -0.702      
6 H 0.162      
7 H 0.162      
8 H 0.159      
9 H 0.159      
10 H 0.159      
11 H 0.159      


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 -0.755 0.755
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.786 0.000 0.000
y 0.000 -28.536 0.000
z 0.000 0.000 -30.152
Traceless
 xyz
x -0.442 0.000 0.000
y 0.000 1.433 0.000
z 0.000 0.000 -0.991
Polar
3z2-r2-1.983
x2-y2-1.250
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.066 0.000 0.000
y 0.000 7.086 0.000
z 0.000 0.000 6.497


<r2> (average value of r2) Å2
<r2> 94.880
(<r2>)1/2 9.741