Vibrational Frequencies calculated at BLYP/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 |
2117 |
2101 |
217.91 |
|
|
|
2 |
A1 |
2092 |
2076 |
3.42 |
|
|
|
3 |
A1 |
2077 |
2061 |
93.22 |
|
|
|
4 |
A1 |
906 |
899 |
67.63 |
|
|
|
5 |
A1 |
884 |
878 |
4.45 |
|
|
|
6 |
A1 |
834 |
827 |
142.91 |
|
|
|
7 |
A1 |
539 |
535 |
6.60 |
|
|
|
8 |
A1 |
354 |
352 |
0.48 |
|
|
|
9 |
A1 |
101 |
100 |
1.15 |
|
|
|
10 |
A2 |
2116 |
2100 |
0.00 |
|
|
|
11 |
A2 |
897 |
891 |
0.00 |
|
|
|
12 |
A2 |
688 |
683 |
0.00 |
|
|
|
13 |
A2 |
420 |
417 |
0.00 |
|
|
|
14 |
A2 |
49 |
48 |
0.00 |
|
|
|
15 |
B1 |
2123 |
2107 |
353.02 |
|
|
|
16 |
B1 |
2096 |
2080 |
24.20 |
|
|
|
17 |
B1 |
902 |
895 |
60.47 |
|
|
|
18 |
B1 |
566 |
562 |
8.47 |
|
|
|
19 |
B1 |
314 |
312 |
16.15 |
|
|
|
20 |
B1 |
72 |
71 |
0.03 |
|
|
|
21 |
B2 |
2115 |
2099 |
70.52 |
|
|
|
22 |
B2 |
2086 |
2070 |
157.69 |
|
|
|
23 |
B2 |
902 |
895 |
27.91 |
|
|
|
24 |
B2 |
818 |
812 |
265.69 |
|
|
|
25 |
B2 |
690 |
685 |
303.40 |
|
|
|
26 |
B2 |
444 |
441 |
10.81 |
|
|
|
27 |
B2 |
423 |
420 |
6.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13812.7 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 13707.7 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.112 |
|
|
|
2 |
Si |
0.247 |
|
|
|
3 |
Si |
0.247 |
|
|
|
4 |
H |
-0.074 |
|
|
|
5 |
H |
-0.074 |
|
|
|
6 |
H |
-0.077 |
|
|
|
7 |
H |
-0.077 |
|
|
|
8 |
H |
-0.076 |
|
|
|
9 |
H |
-0.076 |
|
|
|
10 |
H |
-0.076 |
|
|
|
11 |
H |
-0.076 |
|
|
|
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 |
-46.572 |
0.000 |
0.000 |
y |
0.000 |
-47.671 |
0.000 |
z |
0.000 |
0.000 |
-47.244 |
|
Traceless |
| x | y | z |
x |
0.886 |
0.000 |
0.000 |
y |
0.000 |
-0.763 |
0.000 |
z |
0.000 |
0.000 |
-0.123 |
|
Polar |
3z2-r2 | -0.246 |
x2-y2 | 1.099 |
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 |
9.624 |
0.000 |
0.000 |
y |
0.000 |
15.567 |
0.000 |
z |
0.000 |
0.000 |
11.194 |
<r2> (average value of r
2) Å
2
<r2> |
217.825 |
(<r2>)1/2 |
14.759 |