Vibrational Frequencies calculated at B3LYP/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3813 |
3662 |
60.47 |
89.91 |
0.29 |
0.45 |
2 |
A' |
2289 |
2198 |
138.07 |
98.72 |
0.26 |
0.42 |
3 |
A' |
2231 |
2142 |
123.95 |
150.74 |
0.09 |
0.16 |
4 |
A' |
1030 |
989 |
221.09 |
15.95 |
0.69 |
0.82 |
5 |
A' |
976 |
938 |
117.09 |
17.29 |
0.75 |
0.86 |
6 |
A' |
918 |
881 |
71.07 |
13.61 |
0.74 |
0.85 |
7 |
A' |
850 |
816 |
143.68 |
8.19 |
0.20 |
0.33 |
8 |
A' |
693 |
666 |
69.51 |
6.16 |
0.67 |
0.80 |
9 |
A" |
2226 |
2137 |
235.19 |
64.18 |
0.75 |
0.86 |
10 |
A" |
946 |
909 |
90.15 |
21.53 |
0.75 |
0.86 |
11 |
A" |
728 |
699 |
78.16 |
11.49 |
0.75 |
0.86 |
12 |
A" |
227 |
218 |
118.25 |
2.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8463.6 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 8127.6 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.561 |
|
|
|
2 |
O |
-0.705 |
|
|
|
3 |
H |
-0.075 |
|
|
|
4 |
H |
-0.098 |
|
|
|
5 |
H |
-0.098 |
|
|
|
6 |
H |
0.416 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.489 |
0.005 |
0.000 |
1.489 |
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> |
39.385 |
(<r2>)1/2 |
6.276 |