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

using model chemistry: PBEPBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-370.282406
Energy at 298.15K-370.290160
Nuclear repulsion energy113.077642
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 PBEPBE/6-311G**
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 3058 3030 11.58      
2 A1 2974 2947 4.59      
3 A1 2139 2120 110.78      
4 A1 1419 1406 3.77      
5 A1 1250 1239 10.98      
6 A1 925 917 91.18      
7 A1 844 836 34.45      
8 A1 636 630 3.96      
9 A1 199 197 0.58      
10 A2 3054 3026 0.00      
11 A2 1410 1398 0.00      
12 A2 867 859 0.00      
13 A2 568 563 0.00      
14 A2 150 148 0.00      
15 B1 3055 3027 20.10      
16 B1 2140 2121 146.83      
17 B1 1424 1411 11.05      
18 B1 862 855 72.72      
19 B1 447 443 9.67      
20 B1 166 165 0.00      
21 B2 3058 3030 6.27      
22 B2 2975 2948 7.04      
23 B2 1412 1399 2.46      
24 B2 1242 1231 28.63      
25 B2 891 883 218.18      
26 B2 706 700 13.83      
27 B2 628 622 12.12      

Unscaled Zero Point Vibrational Energy (zpe) 19249.8 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 19074.6 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 PBEPBE/6-311G**
ABC
0.55221 0.19270 0.15949

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.550
H2 -1.212 0.000 1.440
H3 1.212 0.000 1.440
C4 0.000 1.564 -0.514
C5 0.000 -1.564 -0.514
H6 0.000 2.468 0.114
H7 0.000 -2.468 0.114
H8 0.890 1.602 -1.160
H9 -0.890 1.602 -1.160
H10 -0.890 -1.602 -1.160
H11 0.890 -1.602 -1.160

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.50361.50361.89111.89112.50632.50632.50622.50622.50622.5062
H21.50362.42322.78032.78033.05263.05263.70733.07063.07063.7073
H31.50362.42322.78032.78033.05263.05263.07063.70733.70733.0706
C41.89112.78032.78033.12801.10064.08071.10101.10103.35153.3515
C51.89112.78032.78033.12804.08071.10063.35153.35151.10101.1010
H62.50633.05263.05261.10064.08074.93641.77951.77954.35664.3566
H72.50633.05263.05264.08071.10064.93644.35664.35661.77951.7795
H82.50623.70733.07061.10103.35151.77954.35661.78083.66513.2034
H92.50623.07063.70731.10103.35151.77954.35661.78083.20343.6651
H102.50623.07063.70733.35151.10104.35661.77953.66513.20341.7808
H112.50623.70733.07063.35151.10104.35661.77953.20343.66511.7808

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.036 Si1 C4 H8 111.004
Si1 C4 H9 111.004 Si1 C5 H7 111.036
Si1 C5 H10 111.004 Si1 C5 H11 111.004
H2 Si1 H3 107.377 H2 Si1 C4 109.445
H2 Si1 C5 109.445 H3 Si1 C4 109.445
H3 Si1 C5 109.445 C4 Si1 C5 111.588
H6 C4 H8 107.856 H6 C4 H9 107.856
H7 C5 H10 107.856 H7 C5 H11 107.856
H8 C4 H9 107.942 H10 C5 H11 107.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.623      
2 H -0.106      
3 H -0.106      
4 C -0.641      
5 C -0.641      
6 H 0.149      
7 H 0.149      
8 H 0.144      
9 H 0.144      
10 H 0.144      
11 H 0.144      


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 -0.794 0.794
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.788 0.000 0.000
y 0.000 -28.733 0.000
z 0.000 0.000 -30.327
Traceless
 xyz
x -0.258 0.000 0.000
y 0.000 1.325 0.000
z 0.000 0.000 -1.067
Polar
3z2-r2-2.134
x2-y2-1.055
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.993 0.000 0.000
y 0.000 8.163 0.000
z 0.000 0.000 7.515


<r2> (average value of r2) Å2
<r2> 93.353
(<r2>)1/2 9.662