Vibrational Frequencies calculated at B3PW91/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 |
3155 |
3033 |
0.16 |
|
|
|
| 2 |
A1 |
2250 |
2164 |
31.05 |
|
|
|
| 3 |
A1 |
1387 |
1334 |
9.22 |
|
|
|
| 4 |
A1 |
998 |
959 |
17.11 |
|
|
|
| 5 |
A1 |
928 |
892 |
26.84 |
|
|
|
| 6 |
A2 |
730 |
702 |
0.00 |
|
|
|
| 7 |
B1 |
772 |
743 |
43.83 |
|
|
|
| 8 |
B1 |
462 |
444 |
20.20 |
|
|
|
| 9 |
B2 |
3246 |
3122 |
0.01 |
|
|
|
| 10 |
B2 |
2273 |
2185 |
81.91 |
|
|
|
| 11 |
B2 |
825 |
794 |
61.62 |
|
|
|
| 12 |
B2 |
475 |
456 |
6.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8750.2 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8414.2 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 B3PW91/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.436 |
|
|
|
| 2 |
Si |
0.182 |
|
|
|
| 3 |
H |
0.134 |
|
|
|
| 4 |
H |
0.134 |
|
|
|
| 5 |
H |
-0.006 |
|
|
|
| 6 |
H |
-0.006 |
|
|
|
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 |
0.675 |
0.675 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.698 |
0.000 |
0.000 |
| y |
0.000 |
-20.422 |
0.000 |
| z |
0.000 |
0.000 |
-20.148 |
|
| Traceless |
| | x | y | z |
| x |
-2.413 |
0.000 |
0.000 |
| y |
0.000 |
1.001 |
0.000 |
| z |
0.000 |
0.000 |
1.412 |
|
| Polar |
| 3z2-r2 | 2.824 |
| x2-y2 | -2.276 |
| 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 |
4.834 |
0.000 |
0.000 |
| y |
0.000 |
5.497 |
0.000 |
| z |
0.000 |
0.000 |
8.544 |
<r2> (average value of r
2) Å
2
| <r2> |
39.824 |
| (<r2>)1/2 |
6.311 |