Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
2156 |
2133 |
137.88 |
|
|
|
2 |
A1 |
2145 |
2122 |
6.33 |
|
|
|
3 |
A1 |
2125 |
2103 |
59.10 |
|
|
|
4 |
A1 |
913 |
903 |
62.74 |
|
|
|
5 |
A1 |
887 |
878 |
0.23 |
|
|
|
6 |
A1 |
849 |
840 |
168.65 |
|
|
|
7 |
A1 |
543 |
538 |
5.47 |
|
|
|
8 |
A1 |
373 |
369 |
0.62 |
|
|
|
9 |
A1 |
90 |
89 |
1.31 |
|
|
|
10 |
A2 |
2155 |
2132 |
0.00 |
|
|
|
11 |
A2 |
904 |
895 |
0.00 |
|
|
|
12 |
A2 |
685 |
678 |
0.00 |
|
|
|
13 |
A2 |
402 |
398 |
0.00 |
|
|
|
14 |
A2 |
61 |
60 |
0.00 |
|
|
|
15 |
B1 |
2160 |
2137 |
217.06 |
|
|
|
16 |
B1 |
2135 |
2112 |
21.11 |
|
|
|
17 |
B1 |
909 |
900 |
62.17 |
|
|
|
18 |
B1 |
571 |
565 |
10.06 |
|
|
|
19 |
B1 |
298 |
295 |
17.49 |
|
|
|
20 |
B1 |
82 |
82 |
0.06 |
|
|
|
21 |
B2 |
2154 |
2132 |
53.47 |
|
|
|
22 |
B2 |
2140 |
2118 |
106.75 |
|
|
|
23 |
B2 |
907 |
897 |
31.07 |
|
|
|
24 |
B2 |
836 |
827 |
286.18 |
|
|
|
25 |
B2 |
686 |
679 |
280.04 |
|
|
|
26 |
B2 |
448 |
444 |
4.69 |
|
|
|
27 |
B2 |
416 |
411 |
16.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14013.6 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13867.9 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.013 |
|
|
|
2 |
Si |
0.098 |
|
|
|
3 |
Si |
0.098 |
|
|
|
4 |
H |
-0.011 |
|
|
|
5 |
H |
-0.011 |
|
|
|
6 |
H |
-0.022 |
|
|
|
7 |
H |
-0.022 |
|
|
|
8 |
H |
-0.029 |
|
|
|
9 |
H |
-0.029 |
|
|
|
10 |
H |
-0.029 |
|
|
|
11 |
H |
-0.029 |
|
|
|
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 |
0.060 |
0.060 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.135 |
0.000 |
0.000 |
y |
0.000 |
-47.103 |
0.000 |
z |
0.000 |
0.000 |
-46.767 |
|
Traceless |
| x | y | z |
x |
0.800 |
0.000 |
0.000 |
y |
0.000 |
-0.653 |
0.000 |
z |
0.000 |
0.000 |
-0.148 |
|
Polar |
3z2-r2 | -0.296 |
x2-y2 | 0.969 |
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 |
10.987 |
0.000 |
0.000 |
y |
0.000 |
16.214 |
0.000 |
z |
0.000 |
0.000 |
12.246 |
<r2> (average value of r
2) Å
2
<r2> |
210.072 |
(<r2>)1/2 |
14.494 |