Vibrational Frequencies calculated at BLYP/6-31+G**
| 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 |
3083 |
3067 |
1.55 |
|
|
|
| 2 |
A1 |
2204 |
2192 |
39.41 |
|
|
|
| 3 |
A1 |
1364 |
1357 |
6.32 |
|
|
|
| 4 |
A1 |
957 |
952 |
37.45 |
|
|
|
| 5 |
A1 |
908 |
904 |
15.70 |
|
|
|
| 6 |
A2 |
707 |
703 |
0.00 |
|
|
|
| 7 |
B1 |
747 |
743 |
57.59 |
|
|
|
| 8 |
B1 |
390 |
388 |
17.97 |
|
|
|
| 9 |
B2 |
3171 |
3155 |
0.84 |
|
|
|
| 10 |
B2 |
2232 |
2220 |
117.06 |
|
|
|
| 11 |
B2 |
822 |
818 |
72.53 |
|
|
|
| 12 |
B2 |
470 |
468 |
4.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8527.8 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 8482.6 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 BLYP/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.580 |
|
|
|
| 2 |
Si |
0.382 |
|
|
|
| 3 |
H |
0.156 |
|
|
|
| 4 |
H |
0.156 |
|
|
|
| 5 |
H |
-0.057 |
|
|
|
| 6 |
H |
-0.057 |
|
|
|
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 |
0.611 |
0.611 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.564 |
0.000 |
0.000 |
| y |
0.000 |
-20.874 |
0.000 |
| z |
0.000 |
0.000 |
-20.635 |
|
| Traceless |
| | x | y | z |
| x |
-2.810 |
0.000 |
0.000 |
| y |
0.000 |
1.226 |
0.000 |
| z |
0.000 |
0.000 |
1.584 |
|
| Polar |
| 3z2-r2 | 3.168 |
| x2-y2 | -2.690 |
| 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 |
5.111 |
0.000 |
0.000 |
| y |
0.000 |
4.991 |
0.000 |
| z |
0.000 |
0.000 |
9.129 |
<r2> (average value of r
2) Å
2
| <r2> |
40.767 |
| (<r2>)1/2 |
6.385 |