Vibrational Frequencies calculated at M06-2X/3-21G*
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 |
2181 |
2066 |
111.48 |
|
|
|
2 |
A1 |
2177 |
2062 |
58.43 |
|
|
|
3 |
A1 |
2147 |
2033 |
0.75 |
|
|
|
4 |
A1 |
972 |
921 |
53.75 |
|
|
|
5 |
A1 |
947 |
897 |
7.55 |
|
|
|
6 |
A1 |
911 |
862 |
211.12 |
|
|
|
7 |
A1 |
581 |
551 |
9.44 |
|
|
|
8 |
A1 |
413 |
391 |
1.00 |
|
|
|
9 |
A1 |
93 |
88 |
1.95 |
|
|
|
10 |
A2 |
2184 |
2069 |
0.00 |
|
|
|
11 |
A2 |
971 |
920 |
0.00 |
|
|
|
12 |
A2 |
749 |
709 |
0.00 |
|
|
|
13 |
A2 |
430 |
408 |
0.00 |
|
|
|
14 |
A2 |
68i |
65i |
0.00 |
|
|
|
15 |
B1 |
2193 |
2077 |
185.24 |
|
|
|
16 |
B1 |
2182 |
2067 |
14.50 |
|
|
|
17 |
B1 |
975 |
924 |
76.40 |
|
|
|
18 |
B1 |
613 |
580 |
10.66 |
|
|
|
19 |
B1 |
293 |
277 |
16.47 |
|
|
|
20 |
B1 |
41 |
39 |
0.01 |
|
|
|
21 |
B2 |
2178 |
2063 |
0.01 |
|
|
|
22 |
B2 |
2146 |
2033 |
148.98 |
|
|
|
23 |
B2 |
965 |
914 |
47.00 |
|
|
|
24 |
B2 |
906 |
858 |
280.49 |
|
|
|
25 |
B2 |
750 |
710 |
337.66 |
|
|
|
26 |
B2 |
490 |
464 |
2.31 |
|
|
|
27 |
B2 |
444 |
420 |
4.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14431.3 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13669.4 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 M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.052 |
|
|
|
2 |
Si |
0.119 |
|
|
|
3 |
Si |
0.119 |
|
|
|
4 |
H |
-0.009 |
|
|
|
5 |
H |
-0.009 |
|
|
|
6 |
H |
-0.028 |
|
|
|
7 |
H |
-0.028 |
|
|
|
8 |
H |
-0.028 |
|
|
|
9 |
H |
-0.028 |
|
|
|
10 |
H |
-0.028 |
|
|
|
11 |
H |
-0.028 |
|
|
|
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 |
0.093 |
0.093 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.797 |
0.000 |
0.000 |
y |
0.000 |
-46.521 |
0.000 |
z |
0.000 |
0.000 |
-46.388 |
|
Traceless |
| x | y | z |
x |
0.657 |
0.000 |
0.000 |
y |
0.000 |
-0.428 |
0.000 |
z |
0.000 |
0.000 |
-0.229 |
|
Polar |
3z2-r2 | -0.458 |
x2-y2 | 0.723 |
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 |
8.889 |
0.000 |
0.000 |
y |
0.000 |
13.962 |
0.000 |
z |
0.000 |
0.000 |
10.309 |
<r2> (average value of r
2) Å
2
<r2> |
200.935 |
(<r2>)1/2 |
14.175 |