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 |
3141 |
3035 |
1.67 |
|
|
|
2 |
A1 |
2263 |
2187 |
35.93 |
|
|
|
3 |
A1 |
1419 |
1372 |
9.52 |
|
|
|
4 |
A1 |
1000 |
966 |
24.63 |
|
|
|
5 |
A1 |
942 |
910 |
30.82 |
|
|
|
6 |
A2 |
733 |
708 |
0.00 |
|
|
|
7 |
B1 |
778 |
752 |
55.75 |
|
|
|
8 |
B1 |
443 |
428 |
32.66 |
|
|
|
9 |
B2 |
3227 |
3118 |
1.35 |
|
|
|
10 |
B2 |
2283 |
2206 |
100.50 |
|
|
|
11 |
B2 |
849 |
821 |
81.34 |
|
|
|
12 |
B2 |
488 |
472 |
6.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8782.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8486.8 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 |
C |
-0.788 |
|
|
|
2 |
Si |
0.439 |
|
|
|
3 |
H |
0.229 |
|
|
|
4 |
H |
0.229 |
|
|
|
5 |
H |
-0.055 |
|
|
|
6 |
H |
-0.055 |
|
|
|
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 |
0.576 |
0.576 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.060 |
0.000 |
0.000 |
y |
0.000 |
-20.697 |
0.000 |
z |
0.000 |
0.000 |
-20.375 |
|
Traceless |
| x | y | z |
x |
-2.524 |
0.000 |
0.000 |
y |
0.000 |
1.020 |
0.000 |
z |
0.000 |
0.000 |
1.504 |
|
Polar |
3z2-r2 | 3.007 |
x2-y2 | -2.362 |
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 |
3.491 |
0.000 |
0.000 |
y |
0.000 |
4.824 |
0.000 |
z |
0.000 |
0.000 |
8.150 |
<r2> (average value of r
2) Å
2
<r2> |
40.056 |
(<r2>)1/2 |
6.329 |