Vibrational Frequencies calculated at B1B95/aug-cc-pVTZ
| 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 |
3165 |
3034 |
0.13 |
|
|
|
| 2 |
A1 |
2258 |
2164 |
33.66 |
|
|
|
| 3 |
A1 |
1384 |
1326 |
9.29 |
|
|
|
| 4 |
A1 |
998 |
956 |
17.38 |
|
|
|
| 5 |
A1 |
920 |
882 |
29.97 |
|
|
|
| 6 |
A2 |
727 |
697 |
0.00 |
|
|
|
| 7 |
B1 |
773 |
741 |
43.90 |
|
|
|
| 8 |
B1 |
461 |
441 |
18.81 |
|
|
|
| 9 |
B2 |
3255 |
3120 |
0.01 |
|
|
|
| 10 |
B2 |
2280 |
2185 |
81.14 |
|
|
|
| 11 |
B2 |
817 |
783 |
57.64 |
|
|
|
| 12 |
B2 |
461 |
442 |
7.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8748.8 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8385.7 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 B1B95/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-1.162 |
|
|
|
| 2 |
Si |
0.390 |
|
|
|
| 3 |
H |
0.451 |
|
|
|
| 4 |
H |
0.451 |
|
|
|
| 5 |
H |
-0.065 |
|
|
|
| 6 |
H |
-0.065 |
|
|
|
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 |
0.738 |
0.738 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.897 |
0.000 |
0.000 |
| y |
0.000 |
-20.553 |
0.000 |
| z |
0.000 |
0.000 |
-20.238 |
|
| Traceless |
| | x | y | z |
| x |
-2.502 |
0.000 |
0.000 |
| y |
0.000 |
1.015 |
0.000 |
| z |
0.000 |
0.000 |
1.487 |
|
| Polar |
| 3z2-r2 | 2.975 |
| x2-y2 | -2.345 |
| 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 |
6.182 |
0.000 |
0.000 |
| y |
0.000 |
6.099 |
0.000 |
| z |
0.000 |
0.000 |
9.010 |
<r2> (average value of r
2) Å
2
| <r2> |
39.792 |
| (<r2>)1/2 |
6.308 |