Vibrational Frequencies calculated at B1B95/6-31G*
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' |
3878 |
3681 |
75.66 |
85.80 |
0.29 |
0.45 |
2 |
A' |
2311 |
2194 |
138.63 |
99.52 |
0.26 |
0.42 |
3 |
A' |
2255 |
2141 |
122.77 |
153.79 |
0.08 |
0.16 |
4 |
A' |
1022 |
970 |
219.41 |
15.86 |
0.68 |
0.81 |
5 |
A' |
972 |
923 |
112.84 |
17.98 |
0.75 |
0.86 |
6 |
A' |
915 |
869 |
58.21 |
13.89 |
0.74 |
0.85 |
7 |
A' |
859 |
815 |
162.25 |
7.78 |
0.21 |
0.34 |
8 |
A' |
689 |
654 |
71.94 |
6.07 |
0.68 |
0.81 |
9 |
A" |
2250 |
2136 |
234.44 |
64.11 |
0.75 |
0.86 |
10 |
A" |
942 |
894 |
86.91 |
22.32 |
0.75 |
0.86 |
11 |
A" |
726 |
689 |
82.12 |
11.39 |
0.75 |
0.86 |
12 |
A" |
229 |
217 |
121.18 |
2.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8523.5 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 8091.4 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.553 |
|
|
|
2 |
O |
-0.718 |
|
|
|
3 |
H |
-0.073 |
|
|
|
4 |
H |
-0.095 |
|
|
|
5 |
H |
-0.095 |
|
|
|
6 |
H |
0.429 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.497 |
0.016 |
0.000 |
1.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.572 |
-3.102 |
0.000 |
y |
-3.102 |
-20.042 |
0.000 |
z |
0.000 |
0.000 |
-21.551 |
|
Traceless |
| x | y | z |
x |
1.224 |
-3.102 |
0.000 |
y |
-3.102 |
0.520 |
0.000 |
z |
0.000 |
0.000 |
-1.743 |
|
Polar |
3z2-r2 | -3.487 |
x2-y2 | 0.469 |
xy | -3.102 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.639 |
-0.119 |
0.000 |
y |
-0.119 |
3.587 |
0.000 |
z |
0.000 |
0.000 |
3.406 |
<r2> (average value of r
2) Å
2
<r2> |
39.105 |
(<r2>)1/2 |
6.253 |