Vibrational Frequencies calculated at B97D3/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3829 |
3775 |
64.06 |
86.68 |
0.28 |
0.44 |
2 |
A' |
2218 |
2186 |
111.10 |
135.54 |
0.24 |
0.39 |
3 |
A' |
2157 |
2126 |
110.58 |
206.37 |
0.09 |
0.16 |
4 |
A' |
1005 |
991 |
219.54 |
17.16 |
0.72 |
0.84 |
5 |
A' |
947 |
933 |
98.79 |
23.43 |
0.75 |
0.86 |
6 |
A' |
883 |
870 |
26.28 |
13.24 |
0.72 |
0.84 |
7 |
A' |
803 |
791 |
160.07 |
9.25 |
0.27 |
0.42 |
8 |
A' |
678 |
668 |
81.23 |
7.51 |
0.72 |
0.83 |
9 |
A" |
2151 |
2120 |
204.55 |
88.43 |
0.75 |
0.86 |
10 |
A" |
922 |
909 |
84.01 |
26.48 |
0.75 |
0.86 |
11 |
A" |
711 |
701 |
75.96 |
17.24 |
0.75 |
0.86 |
12 |
A" |
221 |
218 |
114.84 |
2.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8262.1 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8143.9 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.747 |
|
|
|
2 |
O |
-0.592 |
|
|
|
3 |
H |
-0.128 |
|
|
|
4 |
H |
-0.154 |
|
|
|
5 |
H |
-0.154 |
|
|
|
6 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.448 |
0.030 |
0.000 |
1.448 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.034 |
-3.112 |
0.000 |
y |
-3.112 |
-20.496 |
0.000 |
z |
0.000 |
0.000 |
-21.974 |
|
Traceless |
| x | y | z |
x |
1.201 |
-3.112 |
0.000 |
y |
-3.112 |
0.508 |
0.000 |
z |
0.000 |
0.000 |
-1.709 |
|
Polar |
3z2-r2 | -3.418 |
x2-y2 | 0.462 |
xy | -3.112 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.319 |
-0.055 |
0.000 |
y |
-0.055 |
4.103 |
0.000 |
z |
0.000 |
0.000 |
4.095 |
<r2> (average value of r
2) Å
2
<r2> |
39.761 |
(<r2>)1/2 |
6.306 |