Vibrational Frequencies calculated at B3LYP/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 |
2241 |
2152 |
212.84 |
|
|
|
2 |
A1 |
2230 |
2141 |
7.44 |
|
|
|
3 |
A1 |
2206 |
2118 |
88.07 |
|
|
|
4 |
A1 |
957 |
919 |
75.49 |
|
|
|
5 |
A1 |
935 |
897 |
5.48 |
|
|
|
6 |
A1 |
898 |
862 |
186.73 |
|
|
|
7 |
A1 |
570 |
548 |
7.61 |
|
|
|
8 |
A1 |
383 |
368 |
0.74 |
|
|
|
9 |
A1 |
99 |
95 |
1.43 |
|
|
|
10 |
A2 |
2239 |
2150 |
0.00 |
|
|
|
11 |
A2 |
947 |
909 |
0.00 |
|
|
|
12 |
A2 |
719 |
691 |
0.00 |
|
|
|
13 |
A2 |
428 |
411 |
0.00 |
|
|
|
14 |
A2 |
69 |
67 |
0.00 |
|
|
|
15 |
B1 |
2244 |
2155 |
331.63 |
|
|
|
16 |
B1 |
2216 |
2128 |
41.80 |
|
|
|
17 |
B1 |
951 |
913 |
79.39 |
|
|
|
18 |
B1 |
601 |
577 |
10.57 |
|
|
|
19 |
B1 |
320 |
307 |
19.93 |
|
|
|
20 |
B1 |
91 |
87 |
0.05 |
|
|
|
21 |
B2 |
2239 |
2150 |
76.16 |
|
|
|
22 |
B2 |
2224 |
2136 |
145.39 |
|
|
|
23 |
B2 |
949 |
911 |
32.70 |
|
|
|
24 |
B2 |
886 |
851 |
325.46 |
|
|
|
25 |
B2 |
734 |
705 |
330.27 |
|
|
|
26 |
B2 |
466 |
448 |
6.79 |
|
|
|
27 |
B2 |
443 |
426 |
15.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14642.2 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 14060.9 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.056 |
|
|
|
2 |
Si |
0.176 |
|
|
|
3 |
Si |
0.176 |
|
|
|
4 |
H |
-0.046 |
|
|
|
5 |
H |
-0.046 |
|
|
|
6 |
H |
-0.052 |
|
|
|
7 |
H |
-0.052 |
|
|
|
8 |
H |
-0.053 |
|
|
|
9 |
H |
-0.053 |
|
|
|
10 |
H |
-0.053 |
|
|
|
11 |
H |
-0.053 |
|
|
|
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 |
0.049 |
0.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.535 |
0.000 |
0.000 |
y |
0.000 |
-46.871 |
0.000 |
z |
0.000 |
0.000 |
-46.312 |
|
Traceless |
| x | y | z |
x |
1.056 |
0.000 |
0.000 |
y |
0.000 |
-0.947 |
0.000 |
z |
0.000 |
0.000 |
-0.109 |
|
Polar |
3z2-r2 | -0.219 |
x2-y2 | 1.336 |
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 |
9.175 |
0.000 |
0.000 |
y |
0.000 |
14.504 |
0.000 |
z |
0.000 |
0.000 |
10.622 |
<r2> (average value of r
2) Å
2
<r2> |
210.733 |
(<r2>)1/2 |
14.517 |