Vibrational Frequencies calculated at B3LYP/CEP-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 |
3149 |
3041 |
5.06 |
|
|
|
2 |
A1 |
2236 |
2159 |
32.58 |
|
|
|
3 |
A1 |
1403 |
1355 |
15.36 |
|
|
|
4 |
A1 |
974 |
941 |
27.07 |
|
|
|
5 |
A1 |
922 |
890 |
18.45 |
|
|
|
6 |
A2 |
724 |
700 |
0.00 |
|
|
|
7 |
B1 |
767 |
741 |
73.88 |
|
|
|
8 |
B1 |
409 |
395 |
14.09 |
|
|
|
9 |
B2 |
3241 |
3130 |
4.43 |
|
|
|
10 |
B2 |
2261 |
2183 |
106.50 |
|
|
|
11 |
B2 |
840 |
811 |
68.88 |
|
|
|
12 |
B2 |
471 |
455 |
4.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8698.6 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 8400.3 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.438 |
|
|
|
2 |
Si |
-0.103 |
|
|
|
3 |
H |
0.206 |
|
|
|
4 |
H |
0.206 |
|
|
|
5 |
H |
0.065 |
|
|
|
6 |
H |
0.065 |
|
|
|
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 |
0.631 |
0.631 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.008 |
0.000 |
0.000 |
y |
0.000 |
-18.798 |
0.000 |
z |
0.000 |
0.000 |
-18.369 |
|
Traceless |
| x | y | z |
x |
-3.425 |
0.000 |
0.000 |
y |
0.000 |
1.391 |
0.000 |
z |
0.000 |
0.000 |
2.034 |
|
Polar |
3z2-r2 | 4.069 |
x2-y2 | -3.211 |
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 |
4.186 |
0.000 |
0.000 |
y |
0.000 |
4.067 |
0.000 |
z |
0.000 |
0.000 |
7.829 |
<r2> (average value of r
2) Å
2
<r2> |
33.735 |
(<r2>)1/2 |
5.808 |