Vibrational Frequencies calculated at HF/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3244 |
2933 |
27.11 |
|
|
|
| 2 |
A1 |
3169 |
2865 |
8.87 |
|
|
|
| 3 |
A1 |
2329 |
2106 |
178.18 |
|
|
|
| 4 |
A1 |
1584 |
1432 |
3.59 |
|
|
|
| 5 |
A1 |
1428 |
1292 |
15.30 |
|
|
|
| 6 |
A1 |
1053 |
952 |
156.00 |
|
|
|
| 7 |
A1 |
933 |
844 |
30.78 |
|
|
|
| 8 |
A1 |
679 |
614 |
6.10 |
|
|
|
| 9 |
A1 |
221 |
200 |
1.85 |
|
|
|
| 10 |
A2 |
3239 |
2929 |
0.00 |
|
|
|
| 11 |
A2 |
1575 |
1424 |
0.00 |
|
|
|
| 12 |
A2 |
964 |
871 |
0.00 |
|
|
|
| 13 |
A2 |
631 |
571 |
0.00 |
|
|
|
| 14 |
A2 |
155 |
140 |
0.00 |
|
|
|
| 15 |
B1 |
3241 |
2931 |
44.54 |
|
|
|
| 16 |
B1 |
2316 |
2094 |
260.80 |
|
|
|
| 17 |
B1 |
1586 |
1434 |
10.37 |
|
|
|
| 18 |
B1 |
962 |
870 |
90.03 |
|
|
|
| 19 |
B1 |
501 |
453 |
23.57 |
|
|
|
| 20 |
B1 |
174 |
157 |
0.02 |
|
|
|
| 21 |
B2 |
3244 |
2933 |
14.92 |
|
|
|
| 22 |
B2 |
3168 |
2865 |
17.22 |
|
|
|
| 23 |
B2 |
1578 |
1427 |
1.84 |
|
|
|
| 24 |
B2 |
1423 |
1287 |
37.93 |
|
|
|
| 25 |
B2 |
1012 |
915 |
310.79 |
|
|
|
| 26 |
B2 |
754 |
681 |
17.05 |
|
|
|
| 27 |
B2 |
701 |
634 |
21.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20932.4 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 18927.1 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.912 |
|
|
|
| 2 |
H |
-0.197 |
|
|
|
| 3 |
H |
-0.197 |
|
|
|
| 4 |
C |
-0.691 |
|
|
|
| 5 |
C |
-0.691 |
|
|
|
| 6 |
H |
0.147 |
|
|
|
| 7 |
H |
0.147 |
|
|
|
| 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 |
-0.652 |
0.652 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-30.057 |
0.000 |
0.000 |
| y |
0.000 |
-29.570 |
0.000 |
| z |
0.000 |
0.000 |
-30.653 |
|
| Traceless |
| | x | y | z |
| x |
0.054 |
0.000 |
0.000 |
| y |
0.000 |
0.785 |
0.000 |
| z |
0.000 |
0.000 |
-0.839 |
|
| Polar |
| 3z2-r2 | -1.679 |
| x2-y2 | -0.487 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.361 |
0.000 |
0.000 |
| y |
0.000 |
7.210 |
0.000 |
| z |
0.000 |
0.000 |
6.697 |
<r2> (average value of r
2) Å
2
| <r2> |
93.004 |
| (<r2>)1/2 |
9.644 |