Vibrational Frequencies calculated at wB97X-D/aug-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 |
2195 |
2099 |
109.50 |
|
|
|
2 |
A1 |
2188 |
2093 |
45.53 |
|
|
|
3 |
A1 |
2161 |
2068 |
64.62 |
|
|
|
4 |
A1 |
956 |
914 |
67.70 |
|
|
|
5 |
A1 |
932 |
891 |
1.34 |
|
|
|
6 |
A1 |
893 |
854 |
182.56 |
|
|
|
7 |
A1 |
568 |
543 |
5.98 |
|
|
|
8 |
A1 |
392 |
375 |
0.64 |
|
|
|
9 |
A1 |
97 |
93 |
1.37 |
|
|
|
10 |
A2 |
2190 |
2095 |
0.00 |
|
|
|
11 |
A2 |
949 |
908 |
0.00 |
|
|
|
12 |
A2 |
713 |
682 |
0.00 |
|
|
|
13 |
A2 |
424 |
405 |
0.00 |
|
|
|
14 |
A2 |
30 |
28 |
0.00 |
|
|
|
15 |
B1 |
2195 |
2099 |
230.72 |
|
|
|
16 |
B1 |
2167 |
2073 |
29.32 |
|
|
|
17 |
B1 |
953 |
912 |
70.40 |
|
|
|
18 |
B1 |
598 |
572 |
9.88 |
|
|
|
19 |
B1 |
310 |
296 |
19.56 |
|
|
|
20 |
B1 |
77 |
73 |
0.00 |
|
|
|
21 |
B2 |
2193 |
2098 |
107.28 |
|
|
|
22 |
B2 |
2184 |
2089 |
66.42 |
|
|
|
23 |
B2 |
949 |
907 |
35.30 |
|
|
|
24 |
B2 |
882 |
843 |
298.37 |
|
|
|
25 |
B2 |
722 |
691 |
276.13 |
|
|
|
26 |
B2 |
468 |
448 |
5.20 |
|
|
|
27 |
B2 |
431 |
412 |
16.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14406.3 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13781.0 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.152 |
|
|
|
2 |
Si |
0.326 |
|
|
|
3 |
Si |
0.326 |
|
|
|
4 |
H |
-0.068 |
|
|
|
5 |
H |
-0.068 |
|
|
|
6 |
H |
-0.145 |
|
|
|
7 |
H |
-0.145 |
|
|
|
8 |
H |
-0.094 |
|
|
|
9 |
H |
-0.094 |
|
|
|
10 |
H |
-0.094 |
|
|
|
11 |
H |
-0.094 |
|
|
|
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 |
-45.750 |
0.000 |
0.000 |
y |
0.000 |
-46.630 |
0.000 |
z |
0.000 |
0.000 |
-46.356 |
|
Traceless |
| x | y | z |
x |
0.743 |
0.000 |
0.000 |
y |
0.000 |
-0.577 |
0.000 |
z |
0.000 |
0.000 |
-0.166 |
|
Polar |
3z2-r2 | -0.333 |
x2-y2 | 0.880 |
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 |
11.656 |
0.000 |
0.000 |
y |
0.000 |
16.705 |
0.000 |
z |
0.000 |
0.000 |
13.006 |
<r2> (average value of r
2) Å
2
<r2> |
206.662 |
(<r2>)1/2 |
14.376 |