Vibrational Frequencies calculated at PBE1PBE/6-31G*
| 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 |
3198 |
3039 |
0.12 |
|
|
|
| 2 |
A1 |
2292 |
2178 |
42.09 |
|
|
|
| 3 |
A1 |
1422 |
1351 |
7.31 |
|
|
|
| 4 |
A1 |
1003 |
953 |
14.11 |
|
|
|
| 5 |
A1 |
932 |
886 |
34.31 |
|
|
|
| 6 |
A2 |
737 |
701 |
0.00 |
|
|
|
| 7 |
B1 |
792 |
752 |
50.51 |
|
|
|
| 8 |
B1 |
448 |
425 |
22.64 |
|
|
|
| 9 |
B2 |
3290 |
3127 |
0.02 |
|
|
|
| 10 |
B2 |
2314 |
2199 |
123.86 |
|
|
|
| 11 |
B2 |
841 |
799 |
80.96 |
|
|
|
| 12 |
B2 |
473 |
449 |
4.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8870.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8429.4 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 PBE1PBE/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.578 |
|
|
|
| 2 |
Si |
0.257 |
|
|
|
| 3 |
H |
0.199 |
|
|
|
| 4 |
H |
0.199 |
|
|
|
| 5 |
H |
-0.038 |
|
|
|
| 6 |
H |
-0.038 |
|
|
|
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 |
0.380 |
0.380 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.691 |
0.000 |
0.000 |
| y |
0.000 |
-20.159 |
0.000 |
| z |
0.000 |
0.000 |
-19.617 |
|
| Traceless |
| | x | y | z |
| x |
-2.804 |
0.000 |
0.000 |
| y |
0.000 |
0.995 |
0.000 |
| z |
0.000 |
0.000 |
1.808 |
|
| Polar |
| 3z2-r2 | 3.616 |
| x2-y2 | -2.533 |
| 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 |
3.802 |
0.000 |
0.000 |
| y |
0.000 |
4.399 |
0.000 |
| z |
0.000 |
0.000 |
7.577 |
<r2> (average value of r
2) Å
2
| <r2> |
39.762 |
| (<r2>)1/2 |
6.306 |