Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
3170 |
3033 |
0.13 |
|
|
|
2 |
A1 |
2274 |
2176 |
30.13 |
|
|
|
3 |
A1 |
1397 |
1337 |
10.87 |
|
|
|
4 |
A1 |
1006 |
962 |
16.40 |
|
|
|
5 |
A1 |
940 |
900 |
31.38 |
|
|
|
6 |
A2 |
734 |
702 |
0.00 |
|
|
|
7 |
B1 |
784 |
750 |
55.60 |
|
|
|
8 |
B1 |
469 |
449 |
29.56 |
|
|
|
9 |
B2 |
3264 |
3123 |
0.01 |
|
|
|
10 |
B2 |
2295 |
2196 |
86.33 |
|
|
|
11 |
B2 |
837 |
801 |
81.32 |
|
|
|
12 |
B2 |
477 |
457 |
5.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8823.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8441.7 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.618 |
|
|
|
2 |
Si |
0.462 |
|
|
|
3 |
H |
0.158 |
|
|
|
4 |
H |
0.158 |
|
|
|
5 |
H |
-0.080 |
|
|
|
6 |
H |
-0.080 |
|
|
|
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 |
0.622 |
0.622 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.806 |
0.000 |
0.000 |
y |
0.000 |
-20.393 |
0.000 |
z |
0.000 |
0.000 |
-20.104 |
|
Traceless |
| x | y | z |
x |
-2.558 |
0.000 |
0.000 |
y |
0.000 |
1.062 |
0.000 |
z |
0.000 |
0.000 |
1.496 |
|
Polar |
3z2-r2 | 2.993 |
x2-y2 | -2.413 |
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 |
3.577 |
0.000 |
0.000 |
y |
0.000 |
4.867 |
0.000 |
z |
0.000 |
0.000 |
8.231 |
<r2> (average value of r
2) Å
2
<r2> |
39.789 |
(<r2>)1/2 |
6.308 |