Vibrational Frequencies calculated at SVWN/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 |
A1 |
2182 |
2147 |
118.40 |
|
|
|
2 |
A1 |
2162 |
2127 |
8.53 |
|
|
|
3 |
A1 |
2149 |
2114 |
52.22 |
|
|
|
4 |
A1 |
900 |
886 |
47.25 |
|
|
|
5 |
A1 |
872 |
858 |
1.40 |
|
|
|
6 |
A1 |
826 |
812 |
131.72 |
|
|
|
7 |
A1 |
537 |
528 |
3.16 |
|
|
|
8 |
A1 |
392 |
386 |
0.57 |
|
|
|
9 |
A1 |
84 |
83 |
0.94 |
|
|
|
10 |
A2 |
2181 |
2145 |
0.00 |
|
|
|
11 |
A2 |
892 |
877 |
0.00 |
|
|
|
12 |
A2 |
683 |
672 |
0.00 |
|
|
|
13 |
A2 |
392 |
386 |
0.00 |
|
|
|
14 |
A2 |
67 |
66 |
0.00 |
|
|
|
15 |
B1 |
2186 |
2150 |
203.83 |
|
|
|
16 |
B1 |
2163 |
2128 |
14.39 |
|
|
|
17 |
B1 |
897 |
882 |
45.51 |
|
|
|
18 |
B1 |
564 |
554 |
6.93 |
|
|
|
19 |
B1 |
289 |
284 |
10.80 |
|
|
|
20 |
B1 |
91 |
90 |
0.05 |
|
|
|
21 |
B2 |
2181 |
2145 |
54.83 |
|
|
|
22 |
B2 |
2159 |
2124 |
87.92 |
|
|
|
23 |
B2 |
894 |
880 |
26.89 |
|
|
|
24 |
B2 |
813 |
800 |
214.41 |
|
|
|
25 |
B2 |
672 |
661 |
242.16 |
|
|
|
26 |
B2 |
467 |
459 |
2.38 |
|
|
|
27 |
B2 |
404 |
398 |
13.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14049.5 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 13820.5 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.024 |
|
|
|
2 |
Si |
0.073 |
|
|
|
3 |
Si |
0.073 |
|
|
|
4 |
H |
-0.008 |
|
|
|
5 |
H |
-0.008 |
|
|
|
6 |
H |
-0.018 |
|
|
|
7 |
H |
-0.018 |
|
|
|
8 |
H |
-0.018 |
|
|
|
9 |
H |
-0.018 |
|
|
|
10 |
H |
-0.018 |
|
|
|
11 |
H |
-0.018 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.066 |
0.066 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.011 |
0.000 |
0.000 |
y |
0.000 |
-45.951 |
0.000 |
z |
0.000 |
0.000 |
-45.632 |
|
Traceless |
| x | y | z |
x |
0.780 |
0.000 |
0.000 |
y |
0.000 |
-0.629 |
0.000 |
z |
0.000 |
0.000 |
-0.151 |
|
Polar |
3z2-r2 | -0.301 |
x2-y2 | 0.939 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.660 |
0.000 |
0.000 |
y |
0.000 |
15.336 |
0.000 |
z |
0.000 |
0.000 |
11.335 |
<r2> (average value of r
2) Å
2
<r2> |
203.502 |
(<r2>)1/2 |
14.265 |