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 |
3143 |
3039 |
0.45 |
|
|
|
2 |
A1 |
2266 |
2190 |
30.58 |
|
|
|
3 |
A1 |
1401 |
1354 |
9.01 |
|
|
|
4 |
A1 |
997 |
964 |
23.24 |
|
|
|
5 |
A1 |
943 |
912 |
27.93 |
|
|
|
6 |
A2 |
730 |
706 |
0.00 |
|
|
|
7 |
B1 |
782 |
756 |
51.96 |
|
|
|
8 |
B1 |
454 |
439 |
30.24 |
|
|
|
9 |
B2 |
3231 |
3124 |
0.39 |
|
|
|
10 |
B2 |
2288 |
2212 |
93.74 |
|
|
|
11 |
B2 |
841 |
813 |
80.08 |
|
|
|
12 |
B2 |
485 |
469 |
6.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8780.1 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8488.6 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 |
-0.581 |
|
|
|
2 |
Si |
0.504 |
|
|
|
3 |
H |
0.141 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
H |
-0.102 |
|
|
|
6 |
H |
-0.102 |
|
|
|
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 |
0.599 |
0.599 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.938 |
0.000 |
0.000 |
y |
0.000 |
-20.696 |
0.000 |
z |
0.000 |
0.000 |
-20.434 |
|
Traceless |
| x | y | z |
x |
-2.373 |
0.000 |
0.000 |
y |
0.000 |
0.990 |
0.000 |
z |
0.000 |
0.000 |
1.383 |
|
Polar |
3z2-r2 | 2.766 |
x2-y2 | -2.242 |
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 |
3.581 |
0.000 |
0.000 |
y |
0.000 |
4.906 |
0.000 |
z |
0.000 |
0.000 |
8.258 |
<r2> (average value of r
2) Å
2
<r2> |
40.025 |
(<r2>)1/2 |
6.326 |