Vibrational Frequencies calculated at B2PLYP/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' |
3916 |
3916 |
67.22 |
88.57 |
0.30 |
0.46 |
2 |
A' |
2301 |
2301 |
110.83 |
131.79 |
0.22 |
0.36 |
3 |
A' |
2246 |
2246 |
118.83 |
179.61 |
0.10 |
0.19 |
4 |
A' |
1048 |
1048 |
265.72 |
19.21 |
0.73 |
0.84 |
5 |
A' |
992 |
992 |
133.18 |
24.80 |
0.75 |
0.86 |
6 |
A' |
916 |
916 |
16.70 |
13.30 |
0.70 |
0.82 |
7 |
A' |
831 |
831 |
215.71 |
9.28 |
0.30 |
0.46 |
8 |
A' |
706 |
706 |
95.25 |
8.55 |
0.74 |
0.85 |
9 |
A" |
2235 |
2235 |
210.08 |
82.59 |
0.75 |
0.86 |
10 |
A" |
963 |
963 |
106.61 |
27.84 |
0.75 |
0.86 |
11 |
A" |
740 |
740 |
93.91 |
16.82 |
0.75 |
0.86 |
12 |
A" |
222 |
222 |
149.45 |
2.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8557.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8557.7 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 B2PLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.731 |
|
|
|
2 |
O |
-0.793 |
|
|
|
3 |
H |
-0.104 |
|
|
|
4 |
H |
-0.132 |
|
|
|
5 |
H |
-0.132 |
|
|
|
6 |
H |
0.430 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.568 |
0.101 |
0.000 |
1.571 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.268 |
-3.389 |
0.007 |
y |
-3.389 |
-20.303 |
0.016 |
z |
0.007 |
0.016 |
-22.172 |
|
Traceless |
| x | y | z |
x |
0.969 |
-3.389 |
0.007 |
y |
-3.389 |
0.917 |
0.016 |
z |
0.007 |
0.016 |
-1.886 |
|
Polar |
3z2-r2 | -3.773 |
x2-y2 | 0.035 |
xy | -3.389 |
xz | 0.007 |
yz | 0.016 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.959 |
-0.063 |
-0.001 |
y |
-0.063 |
3.716 |
-0.001 |
z |
-0.001 |
-0.001 |
3.734 |
<r2> (average value of r
2) Å
2
<r2> |
39.472 |
(<r2>)1/2 |
6.283 |