Vibrational Frequencies calculated at M06-2X/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 |
3201 |
3032 |
0.09 |
|
|
|
2 |
A1 |
2292 |
2170 |
38.34 |
|
|
|
3 |
A1 |
1434 |
1358 |
7.36 |
|
|
|
4 |
A1 |
1020 |
966 |
15.39 |
|
|
|
5 |
A1 |
949 |
899 |
38.02 |
|
|
|
6 |
A2 |
751 |
711 |
0.00 |
|
|
|
7 |
B1 |
818 |
775 |
49.64 |
|
|
|
8 |
B1 |
506 |
479 |
28.78 |
|
|
|
9 |
B2 |
3291 |
3117 |
0.00 |
|
|
|
10 |
B2 |
2314 |
2192 |
114.99 |
|
|
|
11 |
B2 |
843 |
798 |
81.41 |
|
|
|
12 |
B2 |
480 |
455 |
4.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8949.5 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 8475.2 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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.279 |
|
|
|
2 |
C |
-0.567 |
|
|
|
3 |
H |
-0.043 |
|
|
|
4 |
H |
-0.043 |
|
|
|
5 |
H |
0.187 |
|
|
|
6 |
H |
0.187 |
|
|
|
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 |
0.498 |
0.498 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.632 |
0.000 |
0.000 |
y |
0.000 |
-20.255 |
0.000 |
z |
0.000 |
0.000 |
-19.783 |
|
Traceless |
| x | y | z |
x |
-2.614 |
0.000 |
0.000 |
y |
0.000 |
0.952 |
0.000 |
z |
0.000 |
0.000 |
1.661 |
|
Polar |
3z2-r2 | 3.322 |
x2-y2 | -2.377 |
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 |
3.763 |
0.000 |
0.000 |
y |
0.000 |
4.377 |
0.000 |
z |
0.000 |
0.000 |
7.528 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |