Vibrational Frequencies calculated at BLYP/cc-pCVTZ
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 |
2158 |
2158 |
150.17 |
|
|
|
2 |
A1 |
2147 |
2147 |
3.86 |
|
|
|
3 |
A1 |
2123 |
2123 |
62.98 |
|
|
|
4 |
A1 |
932 |
932 |
68.72 |
|
|
|
5 |
A1 |
908 |
908 |
0.76 |
|
|
|
6 |
A1 |
871 |
871 |
168.81 |
|
|
|
7 |
A1 |
550 |
550 |
5.62 |
|
|
|
8 |
A1 |
361 |
361 |
0.47 |
|
|
|
9 |
A1 |
96 |
96 |
1.22 |
|
|
|
10 |
A2 |
2157 |
2157 |
0.00 |
|
|
|
11 |
A2 |
924 |
924 |
0.00 |
|
|
|
12 |
A2 |
693 |
693 |
0.00 |
|
|
|
13 |
A2 |
413 |
413 |
0.00 |
|
|
|
14 |
A2 |
86 |
86 |
0.00 |
|
|
|
15 |
B1 |
2162 |
2162 |
222.42 |
|
|
|
16 |
B1 |
2133 |
2133 |
30.28 |
|
|
|
17 |
B1 |
929 |
929 |
67.19 |
|
|
|
18 |
B1 |
579 |
579 |
8.83 |
|
|
|
19 |
B1 |
311 |
311 |
16.99 |
|
|
|
20 |
B1 |
102 |
102 |
0.03 |
|
|
|
21 |
B2 |
2156 |
2156 |
48.25 |
|
|
|
22 |
B2 |
2143 |
2143 |
118.60 |
|
|
|
23 |
B2 |
925 |
925 |
32.04 |
|
|
|
24 |
B2 |
857 |
857 |
312.52 |
|
|
|
25 |
B2 |
704 |
704 |
302.70 |
|
|
|
26 |
B2 |
442 |
442 |
11.07 |
|
|
|
27 |
B2 |
422 |
422 |
7.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14140.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14140.5 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 BLYP/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.090 |
|
|
|
2 |
Si |
0.096 |
|
|
|
3 |
Si |
0.096 |
|
|
|
4 |
H |
-0.041 |
|
|
|
5 |
H |
-0.041 |
|
|
|
6 |
H |
-0.033 |
|
|
|
7 |
H |
-0.033 |
|
|
|
8 |
H |
-0.033 |
|
|
|
9 |
H |
-0.033 |
|
|
|
10 |
H |
-0.033 |
|
|
|
11 |
H |
-0.033 |
|
|
|
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 |
0.053 |
0.053 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.455 |
0.000 |
0.000 |
y |
0.000 |
-47.603 |
0.000 |
z |
0.000 |
0.000 |
-47.149 |
|
Traceless |
| x | y | z |
x |
0.921 |
0.000 |
0.000 |
y |
0.000 |
-0.801 |
0.000 |
z |
0.000 |
0.000 |
-0.120 |
|
Polar |
3z2-r2 | -0.240 |
x2-y2 | 1.148 |
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 |
11.531 |
0.000 |
0.000 |
y |
0.000 |
17.393 |
0.000 |
z |
0.000 |
0.000 |
12.955 |
<r2> (average value of r
2) Å
2
<r2> |
213.128 |
(<r2>)1/2 |
14.599 |