Vibrational Frequencies calculated at HF/6-311G**
| 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 |
3223 |
2928 |
27.22 |
|
|
|
| 2 |
A1 |
3151 |
2863 |
7.75 |
|
|
|
| 3 |
A1 |
2307 |
2096 |
153.62 |
|
|
|
| 4 |
A1 |
1579 |
1434 |
3.09 |
|
|
|
| 5 |
A1 |
1417 |
1287 |
14.23 |
|
|
|
| 6 |
A1 |
1051 |
954 |
149.51 |
|
|
|
| 7 |
A1 |
927 |
842 |
33.50 |
|
|
|
| 8 |
A1 |
679 |
617 |
5.85 |
|
|
|
| 9 |
A1 |
223 |
203 |
1.91 |
|
|
|
| 10 |
A2 |
3218 |
2923 |
0.00 |
|
|
|
| 11 |
A2 |
1571 |
1427 |
0.00 |
|
|
|
| 12 |
A2 |
960 |
872 |
0.00 |
|
|
|
| 13 |
A2 |
627 |
569 |
0.00 |
|
|
|
| 14 |
A2 |
163 |
148 |
0.00 |
|
|
|
| 15 |
B1 |
3220 |
2925 |
45.34 |
|
|
|
| 16 |
B1 |
2292 |
2082 |
217.90 |
|
|
|
| 17 |
B1 |
1583 |
1438 |
9.15 |
|
|
|
| 18 |
B1 |
957 |
869 |
92.43 |
|
|
|
| 19 |
B1 |
500 |
455 |
21.54 |
|
|
|
| 20 |
B1 |
180 |
163 |
0.02 |
|
|
|
| 21 |
B2 |
3223 |
2928 |
15.92 |
|
|
|
| 22 |
B2 |
3151 |
2862 |
13.88 |
|
|
|
| 23 |
B2 |
1573 |
1429 |
1.47 |
|
|
|
| 24 |
B2 |
1411 |
1282 |
35.89 |
|
|
|
| 25 |
B2 |
1010 |
917 |
306.12 |
|
|
|
| 26 |
B2 |
752 |
684 |
16.37 |
|
|
|
| 27 |
B2 |
697 |
633 |
19.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20820.1 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 18915.1 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.973 |
|
|
|
| 2 |
H |
-0.207 |
|
|
|
| 3 |
H |
-0.207 |
|
|
|
| 4 |
C |
-0.620 |
|
|
|
| 5 |
C |
-0.620 |
|
|
|
| 6 |
H |
0.117 |
|
|
|
| 7 |
H |
0.117 |
|
|
|
| 8 |
H |
0.112 |
|
|
|
| 9 |
H |
0.112 |
|
|
|
| 10 |
H |
0.112 |
|
|
|
| 11 |
H |
0.112 |
|
|
|
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 |
-0.659 |
0.659 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.985 |
0.000 |
0.000 |
| y |
0.000 |
-29.409 |
0.000 |
| z |
0.000 |
0.000 |
-30.548 |
|
| Traceless |
| | x | y | z |
| x |
-0.006 |
0.000 |
0.000 |
| y |
0.000 |
0.857 |
0.000 |
| z |
0.000 |
0.000 |
-0.851 |
|
| Polar |
| 3z2-r2 | -1.703 |
| x2-y2 | -0.576 |
| 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 |
6.400 |
0.000 |
0.000 |
| y |
0.000 |
7.108 |
0.000 |
| z |
0.000 |
0.000 |
6.719 |
<r2> (average value of r
2) Å
2
| <r2> |
92.637 |
| (<r2>)1/2 |
9.625 |