Vibrational Frequencies calculated at BLYP/cc-pV(D+d)Z
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 |
2140 |
2140 |
145.06 |
|
|
|
2 |
A1 |
2126 |
2126 |
2.94 |
|
|
|
3 |
A1 |
2106 |
2106 |
60.63 |
|
|
|
4 |
A1 |
928 |
928 |
66.86 |
|
|
|
5 |
A1 |
902 |
902 |
0.70 |
|
|
|
6 |
A1 |
866 |
866 |
161.39 |
|
|
|
7 |
A1 |
548 |
548 |
5.08 |
|
|
|
8 |
A1 |
361 |
361 |
0.44 |
|
|
|
9 |
A1 |
95 |
95 |
1.12 |
|
|
|
10 |
A2 |
2140 |
2140 |
0.00 |
|
|
|
11 |
A2 |
919 |
919 |
0.00 |
|
|
|
12 |
A2 |
691 |
691 |
0.00 |
|
|
|
13 |
A2 |
408 |
408 |
0.00 |
|
|
|
14 |
A2 |
74 |
74 |
0.00 |
|
|
|
15 |
B1 |
2145 |
2145 |
215.46 |
|
|
|
16 |
B1 |
2118 |
2118 |
25.98 |
|
|
|
17 |
B1 |
924 |
924 |
63.97 |
|
|
|
18 |
B1 |
577 |
577 |
8.04 |
|
|
|
19 |
B1 |
305 |
305 |
15.59 |
|
|
|
20 |
B1 |
92 |
92 |
0.03 |
|
|
|
21 |
B2 |
2139 |
2139 |
42.54 |
|
|
|
22 |
B2 |
2122 |
2122 |
118.25 |
|
|
|
23 |
B2 |
921 |
921 |
30.19 |
|
|
|
24 |
B2 |
852 |
852 |
300.84 |
|
|
|
25 |
B2 |
702 |
702 |
291.99 |
|
|
|
26 |
B2 |
440 |
440 |
7.70 |
|
|
|
27 |
B2 |
419 |
419 |
9.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14029.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14029.7 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-pV(D+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.102 |
|
|
|
2 |
Si |
0.176 |
|
|
|
3 |
Si |
0.176 |
|
|
|
4 |
H |
-0.056 |
|
|
|
5 |
H |
-0.056 |
|
|
|
6 |
H |
-0.055 |
|
|
|
7 |
H |
-0.055 |
|
|
|
8 |
H |
-0.058 |
|
|
|
9 |
H |
-0.058 |
|
|
|
10 |
H |
-0.058 |
|
|
|
11 |
H |
-0.058 |
|
|
|
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 |
0.044 |
0.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.947 |
0.000 |
0.000 |
y |
0.000 |
-47.054 |
0.000 |
z |
0.000 |
0.000 |
-46.625 |
|
Traceless |
| x | y | z |
x |
0.892 |
0.000 |
0.000 |
y |
0.000 |
-0.768 |
0.000 |
z |
0.000 |
0.000 |
-0.124 |
|
Polar |
3z2-r2 | -0.249 |
x2-y2 | 1.107 |
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 |
10.817 |
0.000 |
0.000 |
y |
0.000 |
16.359 |
0.000 |
z |
0.000 |
0.000 |
12.119 |
<r2> (average value of r
2) Å
2
<r2> |
213.102 |
(<r2>)1/2 |
14.598 |