Vibrational Frequencies calculated at PBE1PBE/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 |
2256 |
2144 |
193.82 |
|
|
|
2 |
A1 |
2245 |
2133 |
10.50 |
|
|
|
3 |
A1 |
2224 |
2113 |
83.58 |
|
|
|
4 |
A1 |
947 |
900 |
72.11 |
|
|
|
5 |
A1 |
922 |
876 |
1.19 |
|
|
|
6 |
A1 |
883 |
839 |
177.62 |
|
|
|
7 |
A1 |
566 |
538 |
6.44 |
|
|
|
8 |
A1 |
394 |
375 |
0.74 |
|
|
|
9 |
A1 |
95 |
90 |
1.34 |
|
|
|
10 |
A2 |
2253 |
2141 |
0.00 |
|
|
|
11 |
A2 |
936 |
889 |
0.00 |
|
|
|
12 |
A2 |
714 |
679 |
0.00 |
|
|
|
13 |
A2 |
419 |
398 |
0.00 |
|
|
|
14 |
A2 |
55 |
53 |
0.00 |
|
|
|
15 |
B1 |
2259 |
2147 |
314.79 |
|
|
|
16 |
B1 |
2234 |
2123 |
32.01 |
|
|
|
17 |
B1 |
940 |
894 |
72.68 |
|
|
|
18 |
B1 |
595 |
565 |
9.96 |
|
|
|
19 |
B1 |
311 |
295 |
17.91 |
|
|
|
20 |
B1 |
80 |
76 |
0.06 |
|
|
|
21 |
B2 |
2254 |
2142 |
81.18 |
|
|
|
22 |
B2 |
2239 |
2128 |
131.50 |
|
|
|
23 |
B2 |
940 |
893 |
31.46 |
|
|
|
24 |
B2 |
871 |
827 |
301.27 |
|
|
|
25 |
B2 |
719 |
684 |
296.71 |
|
|
|
26 |
B2 |
476 |
452 |
3.76 |
|
|
|
27 |
B2 |
436 |
415 |
19.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14629.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 13902.8 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.004 |
|
|
|
2 |
Si |
0.157 |
|
|
|
3 |
Si |
0.157 |
|
|
|
4 |
H |
-0.031 |
|
|
|
5 |
H |
-0.031 |
|
|
|
6 |
H |
-0.042 |
|
|
|
7 |
H |
-0.042 |
|
|
|
8 |
H |
-0.043 |
|
|
|
9 |
H |
-0.043 |
|
|
|
10 |
H |
-0.043 |
|
|
|
11 |
H |
-0.043 |
|
|
|
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 |
0.042 |
0.042 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.432 |
0.000 |
0.000 |
y |
0.000 |
-46.550 |
0.000 |
z |
0.000 |
0.000 |
-46.125 |
|
Traceless |
| x | y | z |
x |
0.905 |
0.000 |
0.000 |
y |
0.000 |
-0.771 |
0.000 |
z |
0.000 |
0.000 |
-0.134 |
|
Polar |
3z2-r2 | -0.269 |
x2-y2 | 1.118 |
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 |
9.283 |
0.000 |
0.000 |
y |
0.000 |
14.424 |
0.000 |
z |
0.000 |
0.000 |
10.718 |
<r2> (average value of r
2) Å
2
<r2> |
208.000 |
(<r2>)1/2 |
14.422 |