Vibrational Frequencies calculated at HF/cc-pVTZ
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' |
4210 |
3832 |
127.92 |
64.31 |
0.25 |
0.39 |
2 |
A' |
2349 |
2138 |
110.14 |
161.40 |
0.11 |
0.19 |
3 |
A' |
2311 |
2103 |
142.40 |
156.91 |
0.12 |
0.21 |
4 |
A' |
1076 |
980 |
227.53 |
4.16 |
0.74 |
0.85 |
5 |
A' |
1053 |
958 |
130.10 |
8.00 |
0.75 |
0.86 |
6 |
A' |
954 |
868 |
11.84 |
6.06 |
0.51 |
0.67 |
7 |
A' |
903 |
821 |
241.52 |
3.98 |
0.36 |
0.53 |
8 |
A' |
733 |
667 |
82.02 |
3.46 |
0.74 |
0.85 |
9 |
A" |
2295 |
2089 |
226.55 |
59.05 |
0.75 |
0.86 |
10 |
A" |
1033 |
940 |
106.10 |
9.56 |
0.75 |
0.86 |
11 |
A" |
781 |
711 |
93.21 |
6.69 |
0.75 |
0.86 |
12 |
A" |
200 |
182 |
114.28 |
1.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8948.5 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 8144.1 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.452 |
|
|
|
2 |
O |
-0.438 |
|
|
|
3 |
H |
-0.057 |
|
|
|
4 |
H |
-0.086 |
|
|
|
5 |
H |
-0.086 |
|
|
|
6 |
H |
0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.329 |
0.135 |
0.000 |
1.336 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.188 |
-2.951 |
0.000 |
y |
-2.951 |
-20.435 |
0.000 |
z |
0.000 |
0.000 |
-21.970 |
|
Traceless |
| x | y | z |
x |
1.015 |
-2.951 |
0.000 |
y |
-2.951 |
0.643 |
0.000 |
z |
0.000 |
0.000 |
-1.658 |
|
Polar |
3z2-r2 | -3.316 |
x2-y2 | 0.248 |
xy | -2.951 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.230 |
-0.087 |
0.000 |
y |
-0.087 |
4.014 |
0.000 |
z |
0.000 |
0.000 |
4.103 |
<r2> (average value of r
2) Å
2
<r2> |
38.848 |
(<r2>)1/2 |
6.233 |