Vibrational Frequencies calculated at B3PW91/cc-pVDZ
| 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 |
3162 |
3052 |
0.22 |
|
|
|
| 2 |
A1 |
2239 |
2160 |
30.47 |
|
|
|
| 3 |
A1 |
1363 |
1316 |
7.68 |
|
|
|
| 4 |
A1 |
985 |
950 |
15.38 |
|
|
|
| 5 |
A1 |
920 |
888 |
26.72 |
|
|
|
| 6 |
A2 |
730 |
705 |
0.00 |
|
|
|
| 7 |
B1 |
759 |
733 |
37.49 |
|
|
|
| 8 |
B1 |
440 |
424 |
21.36 |
|
|
|
| 9 |
B2 |
3266 |
3151 |
0.16 |
|
|
|
| 10 |
B2 |
2261 |
2182 |
86.21 |
|
|
|
| 11 |
B2 |
824 |
795 |
65.22 |
|
|
|
| 12 |
B2 |
472 |
455 |
5.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8710.0 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8405.1 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 B3PW91/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.252 |
|
|
|
| 2 |
Si |
0.179 |
|
|
|
| 3 |
H |
0.066 |
|
|
|
| 4 |
H |
0.066 |
|
|
|
| 5 |
H |
-0.029 |
|
|
|
| 6 |
H |
-0.029 |
|
|
|
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 |
0.551 |
0.551 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.654 |
0.000 |
0.000 |
| y |
0.000 |
-20.279 |
0.000 |
| z |
0.000 |
0.000 |
-19.890 |
|
| Traceless |
| | x | y | z |
| x |
-2.569 |
0.000 |
0.000 |
| y |
0.000 |
0.992 |
0.000 |
| z |
0.000 |
0.000 |
1.577 |
|
| Polar |
| 3z2-r2 | 3.154 |
| x2-y2 | -2.375 |
| 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 |
3.758 |
0.000 |
0.000 |
| y |
0.000 |
5.020 |
0.000 |
| z |
0.000 |
0.000 |
8.077 |
<r2> (average value of r
2) Å
2
| <r2> |
40.049 |
| (<r2>)1/2 |
6.328 |