Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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 |
3159 |
3048 |
0.16 |
|
|
|
2 |
A1 |
2258 |
2179 |
26.69 |
|
|
|
3 |
A1 |
1395 |
1346 |
4.76 |
|
|
|
4 |
A1 |
997 |
962 |
17.32 |
|
|
|
5 |
A1 |
939 |
906 |
26.16 |
|
|
|
6 |
A2 |
737 |
711 |
0.00 |
|
|
|
7 |
B1 |
788 |
760 |
36.79 |
|
|
|
8 |
B1 |
444 |
428 |
16.57 |
|
|
|
9 |
B2 |
3247 |
3134 |
0.08 |
|
|
|
10 |
B2 |
2280 |
2200 |
81.93 |
|
|
|
11 |
B2 |
829 |
800 |
63.37 |
|
|
|
12 |
B2 |
476 |
460 |
4.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8774.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8467.6 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.346 |
|
|
|
2 |
Si |
0.004 |
|
|
|
3 |
H |
0.133 |
|
|
|
4 |
H |
0.133 |
|
|
|
5 |
H |
0.038 |
|
|
|
6 |
H |
0.038 |
|
|
|
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 |
0.398 |
0.398 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
39.626 |
(<r2>)1/2 |
6.295 |