Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
2168 |
2157 |
198.85 |
|
|
|
2 |
A1 |
2156 |
2145 |
4.93 |
|
|
|
3 |
A1 |
2132 |
2121 |
83.48 |
|
|
|
4 |
A1 |
933 |
928 |
71.06 |
|
|
|
5 |
A1 |
910 |
905 |
1.08 |
|
|
|
6 |
A1 |
872 |
867 |
174.73 |
|
|
|
7 |
A1 |
552 |
549 |
6.90 |
|
|
|
8 |
A1 |
364 |
362 |
0.66 |
|
|
|
9 |
A1 |
98 |
98 |
1.61 |
|
|
|
10 |
A2 |
2167 |
2156 |
0.00 |
|
|
|
11 |
A2 |
925 |
920 |
0.00 |
|
|
|
12 |
A2 |
697 |
693 |
0.00 |
|
|
|
13 |
A2 |
417 |
415 |
0.00 |
|
|
|
14 |
A2 |
70 |
70 |
0.00 |
|
|
|
15 |
B1 |
2173 |
2161 |
296.39 |
|
|
|
16 |
B1 |
2143 |
2132 |
39.37 |
|
|
|
17 |
B1 |
929 |
924 |
67.85 |
|
|
|
18 |
B1 |
582 |
579 |
10.19 |
|
|
|
19 |
B1 |
313 |
312 |
21.27 |
|
|
|
20 |
B1 |
90 |
89 |
0.02 |
|
|
|
21 |
B2 |
2167 |
2155 |
62.55 |
|
|
|
22 |
B2 |
2151 |
2140 |
151.02 |
|
|
|
23 |
B2 |
926 |
921 |
28.51 |
|
|
|
24 |
B2 |
859 |
854 |
315.97 |
|
|
|
25 |
B2 |
710 |
706 |
332.84 |
|
|
|
26 |
B2 |
447 |
445 |
9.59 |
|
|
|
27 |
B2 |
428 |
426 |
10.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14189.9 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 14114.7 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.079 |
|
|
|
2 |
Si |
0.229 |
|
|
|
3 |
Si |
0.229 |
|
|
|
4 |
H |
-0.060 |
|
|
|
5 |
H |
-0.060 |
|
|
|
6 |
H |
-0.067 |
|
|
|
7 |
H |
-0.067 |
|
|
|
8 |
H |
-0.071 |
|
|
|
9 |
H |
-0.071 |
|
|
|
10 |
H |
-0.071 |
|
|
|
11 |
H |
-0.071 |
|
|
|
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 |
0.035 |
0.035 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.515 |
0.000 |
0.000 |
y |
0.000 |
-47.924 |
0.000 |
z |
0.000 |
0.000 |
-47.295 |
|
Traceless |
| x | y | z |
x |
1.095 |
0.000 |
0.000 |
y |
0.000 |
-1.020 |
0.000 |
z |
0.000 |
0.000 |
-0.075 |
|
Polar |
3z2-r2 | -0.150 |
x2-y2 | 1.410 |
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 |
10.893 |
0.000 |
0.000 |
y |
0.000 |
16.593 |
0.000 |
z |
0.000 |
0.000 |
12.352 |
<r2> (average value of r
2) Å
2
<r2> |
214.392 |
(<r2>)1/2 |
14.642 |