Vibrational Frequencies calculated at M06-2X/cc-pVTZ
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 |
2222 |
2122 |
131.19 |
|
|
|
2 |
A1 |
2213 |
2113 |
3.02 |
|
|
|
3 |
A1 |
2201 |
2102 |
54.13 |
|
|
|
4 |
A1 |
967 |
924 |
60.06 |
|
|
|
5 |
A1 |
944 |
902 |
7.35 |
|
|
|
6 |
A1 |
907 |
867 |
198.37 |
|
|
|
7 |
A1 |
582 |
556 |
7.78 |
|
|
|
8 |
A1 |
391 |
374 |
0.63 |
|
|
|
9 |
A1 |
100 |
95 |
1.66 |
|
|
|
10 |
A2 |
2220 |
2121 |
0.00 |
|
|
|
11 |
A2 |
967 |
924 |
0.00 |
|
|
|
12 |
A2 |
734 |
701 |
0.00 |
|
|
|
13 |
A2 |
436 |
416 |
0.00 |
|
|
|
14 |
A2 |
121 |
116 |
0.00 |
|
|
|
15 |
B1 |
2226 |
2126 |
223.50 |
|
|
|
16 |
B1 |
2210 |
2111 |
4.49 |
|
|
|
17 |
B1 |
972 |
928 |
70.14 |
|
|
|
18 |
B1 |
613 |
585 |
9.13 |
|
|
|
19 |
B1 |
326 |
311 |
17.43 |
|
|
|
20 |
B1 |
135 |
129 |
0.01 |
|
|
|
21 |
B2 |
2220 |
2120 |
53.76 |
|
|
|
22 |
B2 |
2208 |
2109 |
111.04 |
|
|
|
23 |
B2 |
959 |
916 |
39.80 |
|
|
|
24 |
B2 |
901 |
860 |
292.43 |
|
|
|
25 |
B2 |
742 |
709 |
332.10 |
|
|
|
26 |
B2 |
472 |
451 |
9.50 |
|
|
|
27 |
B2 |
451 |
430 |
4.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14718.3 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 14057.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.034 |
|
|
|
2 |
Si |
0.018 |
|
|
|
3 |
Si |
0.018 |
|
|
|
4 |
H |
0.005 |
|
|
|
5 |
H |
0.005 |
|
|
|
6 |
H |
-0.003 |
|
|
|
7 |
H |
-0.003 |
|
|
|
8 |
H |
-0.002 |
|
|
|
9 |
H |
-0.002 |
|
|
|
10 |
H |
-0.002 |
|
|
|
11 |
H |
-0.002 |
|
|
|
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 |
0.084 |
0.084 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.997 |
0.000 |
0.000 |
y |
0.000 |
-46.785 |
0.000 |
z |
0.000 |
0.000 |
-46.633 |
|
Traceless |
| x | y | z |
x |
0.712 |
0.000 |
0.000 |
y |
0.000 |
-0.470 |
0.000 |
z |
0.000 |
0.000 |
-0.242 |
|
Polar |
3z2-r2 | -0.483 |
x2-y2 | 0.788 |
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 |
11.157 |
0.000 |
0.000 |
y |
0.000 |
16.403 |
0.000 |
z |
0.000 |
0.000 |
12.509 |
<r2> (average value of r
2) Å
2
<r2> |
205.457 |
(<r2>)1/2 |
14.334 |