Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
2100 |
103.97 |
|
|
|
2 |
A1 |
2190 |
2095 |
56.57 |
|
|
|
3 |
A1 |
2166 |
2072 |
68.28 |
|
|
|
4 |
A1 |
962 |
920 |
75.28 |
|
|
|
5 |
A1 |
938 |
897 |
2.51 |
|
|
|
6 |
A1 |
900 |
861 |
202.69 |
|
|
|
7 |
A1 |
576 |
551 |
8.36 |
|
|
|
8 |
A1 |
394 |
377 |
0.86 |
|
|
|
9 |
A1 |
101 |
97 |
1.75 |
|
|
|
10 |
A2 |
2190 |
2095 |
0.00 |
|
|
|
11 |
A2 |
954 |
912 |
0.00 |
|
|
|
12 |
A2 |
719 |
688 |
0.00 |
|
|
|
13 |
A2 |
433 |
414 |
0.00 |
|
|
|
14 |
A2 |
38 |
36 |
0.00 |
|
|
|
15 |
B1 |
2195 |
2099 |
242.31 |
|
|
|
16 |
B1 |
2171 |
2077 |
27.98 |
|
|
|
17 |
B1 |
958 |
916 |
79.37 |
|
|
|
18 |
B1 |
606 |
580 |
12.47 |
|
|
|
19 |
B1 |
321 |
307 |
26.34 |
|
|
|
20 |
B1 |
77 |
74 |
0.03 |
|
|
|
21 |
B2 |
2194 |
2098 |
114.53 |
|
|
|
22 |
B2 |
2185 |
2090 |
61.65 |
|
|
|
23 |
B2 |
955 |
913 |
36.99 |
|
|
|
24 |
B2 |
889 |
851 |
317.70 |
|
|
|
25 |
B2 |
732 |
700 |
294.26 |
|
|
|
26 |
B2 |
472 |
451 |
7.53 |
|
|
|
27 |
B2 |
442 |
423 |
19.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14476.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13847.0 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.133 |
|
|
|
2 |
Si |
0.350 |
|
|
|
3 |
Si |
0.350 |
|
|
|
4 |
H |
-0.088 |
|
|
|
5 |
H |
-0.088 |
|
|
|
6 |
H |
-0.105 |
|
|
|
7 |
H |
-0.105 |
|
|
|
8 |
H |
-0.112 |
|
|
|
9 |
H |
-0.112 |
|
|
|
10 |
H |
-0.112 |
|
|
|
11 |
H |
-0.112 |
|
|
|
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 |
0.074 |
0.074 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.943 |
0.000 |
0.000 |
y |
0.000 |
-46.860 |
0.000 |
z |
0.000 |
0.000 |
-46.606 |
|
Traceless |
| x | y | z |
x |
0.789 |
0.000 |
0.000 |
y |
0.000 |
-0.585 |
0.000 |
z |
0.000 |
0.000 |
-0.204 |
|
Polar |
3z2-r2 | -0.408 |
x2-y2 | 0.916 |
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 |
10.719 |
0.000 |
0.000 |
y |
0.000 |
15.012 |
0.000 |
z |
0.000 |
0.000 |
11.783 |
<r2> (average value of r
2) Å
2
<r2> |
206.955 |
(<r2>)1/2 |
14.386 |