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 |
3157 |
2868 |
10.52 |
|
|
|
| 2 |
A1 |
2331 |
2118 |
86.62 |
|
|
|
| 3 |
A1 |
1414 |
1285 |
19.84 |
|
|
|
| 4 |
A1 |
1039 |
944 |
327.37 |
|
|
|
| 5 |
A1 |
723 |
657 |
10.94 |
|
|
|
| 6 |
A2 |
198 |
180 |
0.00 |
|
|
|
| 7 |
E |
3229 |
2933 |
19.15 |
|
|
|
| 7 |
E |
3229 |
2933 |
19.15 |
|
|
|
| 8 |
E |
2314 |
2103 |
196.35 |
|
|
|
| 8 |
E |
2314 |
2103 |
196.35 |
|
|
|
| 9 |
E |
1577 |
1432 |
3.58 |
|
|
|
| 9 |
E |
1577 |
1432 |
3.58 |
|
|
|
| 10 |
E |
1045 |
949 |
87.71 |
|
|
|
| 10 |
E |
1045 |
949 |
87.71 |
|
|
|
| 11 |
E |
958 |
870 |
71.62 |
|
|
|
| 11 |
E |
958 |
870 |
71.62 |
|
|
|
| 12 |
E |
559 |
508 |
17.74 |
|
|
|
| 12 |
E |
559 |
508 |
17.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14111.8 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12820.6 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.620 |
|
|
|
| 2 |
Si |
0.864 |
|
|
|
| 3 |
H |
0.118 |
|
|
|
| 4 |
H |
0.118 |
|
|
|
| 5 |
H |
0.118 |
|
|
|
| 6 |
H |
-0.200 |
|
|
|
| 7 |
H |
-0.200 |
|
|
|
| 8 |
H |
-0.200 |
|
|
|
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 |
-0.668 |
0.668 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.365 |
0.000 |
0.000 |
| y |
0.000 |
-23.365 |
0.000 |
| z |
0.000 |
0.000 |
-23.751 |
|
| Traceless |
| | x | y | z |
| x |
0.193 |
0.000 |
0.000 |
| y |
0.000 |
0.193 |
0.000 |
| z |
0.000 |
0.000 |
-0.386 |
|
| Polar |
| 3z2-r2 | -0.773 |
| x2-y2 | 0.000 |
| 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 |
5.069 |
0.000 |
0.000 |
| y |
0.000 |
5.069 |
0.000 |
| z |
0.000 |
0.000 |
5.461 |
<r2> (average value of r
2) Å
2
| <r2> |
50.534 |
| (<r2>)1/2 |
7.109 |