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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-370.229658
Energy at 298.15K-370.237383
Nuclear repulsion energy112.802766
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 PBEPBEultrafine/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 3076 3026 11.85      
2 A1 2990 2941 3.45      
3 A1 2157 2121 129.96      
4 A1 1452 1428 2.67      
5 A1 1280 1259 10.66      
6 A1 927 912 95.85      
7 A1 857 843 34.29      
8 A1 634 624 2.95      
9 A1 197 194 0.18      
10 A2 3072 3022 0.00      
11 A2 1442 1418 0.00      
12 A2 876 862 0.00      
13 A2 571 562 0.00      
14 A2 150 147 0.00      
15 B1 3074 3023 19.74      
16 B1 2159 2124 185.00      
17 B1 1456 1432 9.19      
18 B1 876 862 80.73      
19 B1 443 436 6.91      
20 B1 165 162 0.01      
21 B2 3077 3026 5.19      
22 B2 2990 2941 5.58      
23 B2 1445 1422 1.96      
24 B2 1273 1252 26.62      
25 B2 903 888 217.04      
26 B2 706 695 10.31      
27 B2 630 619 9.13      

Unscaled Zero Point Vibrational Energy (zpe) 19439.1 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 19118.4 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 PBEPBEultrafine/6-31G*
ABC
0.55280 0.19114 0.15847

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.210 0.000 1.444
H3 1.210 0.000 1.444
C4 0.000 1.571 -0.513
C5 0.000 -1.571 -0.513
H6 0.000 2.475 0.119
H7 0.000 -2.475 0.119
H8 0.892 1.611 -1.161
H9 -0.892 1.611 -1.161
H10 -0.892 -1.611 -1.161
H11 0.892 -1.611 -1.161

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50581.50581.89531.89532.51232.51232.51262.51262.51262.5126
H21.50582.42002.78592.78593.05763.05763.71523.07993.07993.7152
H31.50582.42002.78592.78593.05763.05763.07993.71523.71523.0799
C41.89532.78592.78593.14161.10314.09511.10351.10353.36793.3679
C51.89532.78592.78593.14164.09511.10313.36793.36791.10351.1035
H62.51233.05763.05761.10314.09514.95081.78321.78324.37444.3744
H72.51233.05763.05764.09511.10314.95084.37444.37441.78321.7832
H82.51263.71523.07991.10353.36791.78324.37441.78393.68363.2228
H92.51263.07993.71521.10353.36791.78324.37441.78393.22283.6836
H102.51263.07993.71523.36791.10354.37441.78323.68363.22281.7839
H112.51263.71523.07993.36791.10354.37441.78323.22283.68361.7839

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.065 Si1 C4 H8 111.059
Si1 C4 H9 111.059 Si1 C5 H7 111.065
Si1 C5 H10 111.059 Si1 C5 H11 111.059
H2 Si1 H3 106.936 H2 Si1 C4 109.457
H2 Si1 C5 109.457 H3 Si1 C4 109.457
H3 Si1 C5 109.457 C4 Si1 C5 111.948
H6 C4 H8 107.826 H6 C4 H9 107.826
H7 C5 H10 107.826 H7 C5 H11 107.826
H8 C4 H9 107.856 H10 C5 H11 107.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.406      
2 H -0.059      
3 H -0.059      
4 C -0.691      
5 C -0.691      
6 H 0.186      
7 H 0.186      
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 -0.896 0.896
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.214 0.000 0.000
y 0.000 -27.705 0.000
z 0.000 0.000 -29.636
Traceless
 xyz
x -0.543 0.000 0.000
y 0.000 1.720 0.000
z 0.000 0.000 -1.177
Polar
3z2-r2-2.354
x2-y2-1.509
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.114 0.000 0.000
y 0.000 7.327 0.000
z 0.000 0.000 6.625


<r2> (average value of r2) Å2
<r2> 93.331
(<r2>)1/2 9.661