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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-369.343381
Energy at 298.15K-369.351506
Nuclear repulsion energy113.960899
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/6-31G(2df,p)
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 3236 2930 23.71      
2 A1 3159 2861 5.62      
3 A1 2294 2077 146.79      
4 A1 1581 1431 1.07      
5 A1 1417 1283 8.86      
6 A1 1047 948 130.17      
7 A1 923 836 34.57      
8 A1 678 614 5.49      
9 A1 220 199 1.01      
10 A2 3231 2925 0.00      
11 A2 1573 1424 0.00      
12 A2 959 869 0.00      
13 A2 624 565 0.00      
14 A2 164 149 0.00      
15 B1 3233 2927 38.11      
16 B1 2280 2065 206.75      
17 B1 1585 1435 4.30      
18 B1 952 862 86.51      
19 B1 499 452 15.81      
20 B1 183 166 0.01      
21 B2 3235 2929 12.12      
22 B2 3159 2860 9.70      
23 B2 1576 1427 0.39      
24 B2 1412 1278 22.88      
25 B2 1009 913 278.02      
26 B2 752 681 17.16      
27 B2 692 627 14.28      

Unscaled Zero Point Vibrational Energy (zpe) 20835.2 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 18866.3 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/6-31G(2df,p)
ABC
0.56098 0.19507 0.16135

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.547
H2 -1.196 0.000 1.425
H3 1.196 0.000 1.425
C4 0.000 1.556 -0.511
C5 0.000 -1.556 -0.511
H6 0.000 2.449 0.108
H7 0.000 -2.449 0.108
H8 0.879 1.593 -1.150
H9 -0.879 1.593 -1.150
H10 -0.879 -1.593 -1.150
H11 0.879 -1.593 -1.150

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48281.48281.88191.88192.48782.48782.48802.48802.48802.4880
H21.48282.39132.75632.75633.02633.02633.66973.04383.04383.6697
H31.48282.39132.75632.75633.02633.02633.04383.66973.66973.0438
C41.88192.75632.75633.11201.08644.05221.08681.08683.33123.3312
C51.88192.75632.75633.11204.05221.08643.33123.33121.08681.0868
H62.48783.02633.02631.08644.05224.89731.75651.75654.32334.3233
H72.48783.02633.02634.05221.08644.89734.32334.32331.75651.7565
H82.48803.66973.04381.08683.33121.75654.32331.75723.63883.1864
H92.48803.04383.66971.08683.33121.75654.32331.75723.18643.6388
H102.48803.04383.66973.33121.08684.32331.75653.63883.18641.7572
H112.48803.66973.04383.33121.08684.32331.75653.18643.63881.7572

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.032 Si1 C4 H8 111.028
Si1 C4 H9 111.028 Si1 C5 H7 111.032
Si1 C5 H10 111.028 Si1 C5 H11 111.028
H2 Si1 H3 107.476 H2 Si1 C4 109.432
H2 Si1 C5 109.432 H3 Si1 C4 109.432
H3 Si1 C5 109.432 C4 Si1 C5 111.547
H6 C4 H8 107.859 H6 C4 H9 107.859
H7 C5 H10 107.859 H7 C5 H11 107.859
H8 C4 H9 107.889 H10 C5 H11 107.889
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.373      
2 H -0.047      
3 H -0.047      
4 C -0.573      
5 C -0.573      
6 H 0.148      
7 H 0.148      
8 H 0.143      
9 H 0.143      
10 H 0.143      
11 H 0.143      


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 -0.721 0.721
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.467 0.000 0.000
y 0.000 -28.704 0.000
z 0.000 0.000 -30.028
Traceless
 xyz
x -0.101 0.000 0.000
y 0.000 1.043 0.000
z 0.000 0.000 -0.943
Polar
3z2-r2-1.885
x2-y2-0.763
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.022 0.000 0.000
y 0.000 6.980 0.000
z 0.000 0.000 6.379


<r2> (average value of r2) Å2
<r2> 92.206
(<r2>)1/2 9.602