Vibrational Frequencies calculated at PBEPBEultrafine/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 |
2179 |
2150 |
163.16 |
|
|
|
2 |
A1 |
2165 |
2135 |
6.52 |
|
|
|
3 |
A1 |
2147 |
2118 |
64.64 |
|
|
|
4 |
A1 |
916 |
903 |
57.92 |
|
|
|
5 |
A1 |
889 |
877 |
0.10 |
|
|
|
6 |
A1 |
848 |
836 |
148.75 |
|
|
|
7 |
A1 |
545 |
538 |
4.46 |
|
|
|
8 |
A1 |
378 |
373 |
0.52 |
|
|
|
9 |
A1 |
94 |
93 |
1.00 |
|
|
|
10 |
A2 |
2178 |
2148 |
0.00 |
|
|
|
11 |
A2 |
907 |
895 |
0.00 |
|
|
|
12 |
A2 |
690 |
680 |
0.00 |
|
|
|
13 |
A2 |
406 |
401 |
0.00 |
|
|
|
14 |
A2 |
80 |
79 |
0.00 |
|
|
|
15 |
B1 |
2183 |
2154 |
259.24 |
|
|
|
16 |
B1 |
2158 |
2129 |
23.17 |
|
|
|
17 |
B1 |
911 |
899 |
57.02 |
|
|
|
18 |
B1 |
572 |
564 |
7.69 |
|
|
|
19 |
B1 |
303 |
298 |
13.05 |
|
|
|
20 |
B1 |
97 |
96 |
0.04 |
|
|
|
21 |
B2 |
2178 |
2148 |
59.16 |
|
|
|
22 |
B2 |
2161 |
2131 |
117.32 |
|
|
|
23 |
B2 |
910 |
897 |
29.61 |
|
|
|
24 |
B2 |
835 |
823 |
259.42 |
|
|
|
25 |
B2 |
691 |
682 |
274.03 |
|
|
|
26 |
B2 |
457 |
451 |
3.16 |
|
|
|
27 |
B2 |
421 |
415 |
13.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14148.8 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 13955.0 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 PBEPBEultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.011 |
|
|
|
2 |
Si |
0.149 |
|
|
|
3 |
Si |
0.149 |
|
|
|
4 |
H |
-0.032 |
|
|
|
5 |
H |
-0.032 |
|
|
|
6 |
H |
-0.041 |
|
|
|
7 |
H |
-0.041 |
|
|
|
8 |
H |
-0.041 |
|
|
|
9 |
H |
-0.041 |
|
|
|
10 |
H |
-0.041 |
|
|
|
11 |
H |
-0.041 |
|
|
|
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 |
0.037 |
0.037 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.284 |
0.000 |
0.000 |
y |
0.000 |
-46.297 |
0.000 |
z |
0.000 |
0.000 |
-45.914 |
|
Traceless |
| x | y | z |
x |
0.822 |
0.000 |
0.000 |
y |
0.000 |
-0.698 |
0.000 |
z |
0.000 |
0.000 |
-0.123 |
|
Polar |
3z2-r2 | -0.247 |
x2-y2 | 1.013 |
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 |
9.606 |
0.000 |
0.000 |
y |
0.000 |
15.433 |
0.000 |
z |
0.000 |
0.000 |
11.216 |
<r2> (average value of r
2) Å
2
<r2> |
209.917 |
(<r2>)1/2 |
14.489 |