Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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 |
2216 |
2133 |
154.28 |
|
|
|
2 |
A1 |
2208 |
2126 |
5.71 |
|
|
|
3 |
A1 |
2185 |
2103 |
64.78 |
|
|
|
4 |
A1 |
958 |
922 |
71.64 |
|
|
|
5 |
A1 |
934 |
899 |
2.52 |
|
|
|
6 |
A1 |
897 |
864 |
182.68 |
|
|
|
7 |
A1 |
568 |
546 |
6.24 |
|
|
|
8 |
A1 |
376 |
362 |
0.55 |
|
|
|
9 |
A1 |
98 |
94 |
1.34 |
|
|
|
10 |
A2 |
2214 |
2131 |
0.00 |
|
|
|
11 |
A2 |
950 |
915 |
0.00 |
|
|
|
12 |
A2 |
713 |
686 |
0.00 |
|
|
|
13 |
A2 |
423 |
407 |
0.00 |
|
|
|
14 |
A2 |
91 |
88 |
0.00 |
|
|
|
15 |
B1 |
2219 |
2136 |
233.59 |
|
|
|
16 |
B1 |
2192 |
2110 |
28.14 |
|
|
|
17 |
B1 |
955 |
919 |
73.71 |
|
|
|
18 |
B1 |
598 |
575 |
9.49 |
|
|
|
19 |
B1 |
319 |
307 |
19.11 |
|
|
|
20 |
B1 |
107 |
103 |
0.04 |
|
|
|
21 |
B2 |
2214 |
2131 |
58.42 |
|
|
|
22 |
B2 |
2204 |
2121 |
114.25 |
|
|
|
23 |
B2 |
950 |
915 |
34.98 |
|
|
|
24 |
B2 |
885 |
852 |
321.41 |
|
|
|
25 |
B2 |
727 |
700 |
306.09 |
|
|
|
26 |
B2 |
457 |
440 |
10.18 |
|
|
|
27 |
B2 |
436 |
420 |
11.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14545.8 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 14001.7 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.128 |
|
|
|
2 |
Si |
0.156 |
|
|
|
3 |
Si |
0.156 |
|
|
|
4 |
H |
-0.060 |
|
|
|
5 |
H |
-0.060 |
|
|
|
6 |
H |
-0.053 |
|
|
|
7 |
H |
-0.053 |
|
|
|
8 |
H |
-0.054 |
|
|
|
9 |
H |
-0.054 |
|
|
|
10 |
H |
-0.054 |
|
|
|
11 |
H |
-0.054 |
|
|
|
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 |
0.061 |
0.061 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.207 |
0.000 |
0.000 |
y |
0.000 |
-47.338 |
0.000 |
z |
0.000 |
0.000 |
-46.905 |
|
Traceless |
| x | y | z |
x |
0.914 |
0.000 |
0.000 |
y |
0.000 |
-0.782 |
0.000 |
z |
0.000 |
0.000 |
-0.133 |
|
Polar |
3z2-r2 | -0.265 |
x2-y2 | 1.131 |
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 |
11.212 |
0.000 |
0.000 |
y |
0.000 |
16.602 |
0.000 |
z |
0.000 |
0.000 |
12.561 |
<r2> (average value of r
2) Å
2
<r2> |
209.866 |
(<r2>)1/2 |
14.487 |