Vibrational Frequencies calculated at B3LYP/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 |
2196 |
2124 |
4.60 |
292.45 |
0.08 |
0.15 |
2 |
A1 |
760 |
734 |
77.38 |
3.92 |
0.10 |
0.18 |
3 |
E |
2237 |
2163 |
127.46 |
101.68 |
0.75 |
0.86 |
3 |
E |
2237 |
2163 |
127.48 |
101.68 |
0.75 |
0.86 |
4 |
E |
937 |
906 |
66.01 |
35.59 |
0.75 |
0.86 |
4 |
E |
937 |
906 |
66.02 |
35.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4652.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 4497.5 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.328 |
|
|
|
2 |
H |
-0.109 |
|
|
|
3 |
H |
-0.109 |
|
|
|
4 |
H |
-0.109 |
|
|
|
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 |
0.194 |
0.194 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.047 |
0.000 |
0.000 |
y |
0.000 |
-16.047 |
0.000 |
z |
0.000 |
0.000 |
-16.222 |
|
Traceless |
| x | y | z |
x |
0.088 |
0.000 |
0.000 |
y |
0.000 |
0.088 |
0.000 |
z |
0.000 |
0.000 |
-0.175 |
|
Polar |
3z2-r2 | -0.351 |
x2-y2 | 0.000 |
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 |
4.214 |
0.000 |
0.000 |
y |
0.000 |
4.214 |
0.000 |
z |
0.000 |
0.000 |
2.702 |
<r2> (average value of r
2) Å
2
<r2> |
16.576 |
(<r2>)1/2 |
4.071 |