Vibrational Frequencies calculated at HSEh1PBE/daug-cc-pVDZ
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 |
2201 |
2201 |
131.47 |
|
|
|
2 |
A1 |
2189 |
2189 |
10.18 |
|
|
|
3 |
A1 |
2172 |
2172 |
60.39 |
|
|
|
4 |
A1 |
933 |
933 |
62.22 |
|
|
|
5 |
A1 |
909 |
909 |
0.09 |
|
|
|
6 |
A1 |
864 |
864 |
166.07 |
|
|
|
7 |
A1 |
553 |
553 |
4.69 |
|
|
|
8 |
A1 |
384 |
384 |
0.53 |
|
|
|
9 |
A1 |
89 |
89 |
1.24 |
|
|
|
10 |
A2 |
2198 |
2198 |
0.00 |
|
|
|
11 |
A2 |
928 |
928 |
0.00 |
|
|
|
12 |
A2 |
696 |
696 |
0.00 |
|
|
|
13 |
A2 |
405 |
405 |
0.00 |
|
|
|
14 |
A2 |
37 |
37 |
0.00 |
|
|
|
15 |
B1 |
2205 |
2205 |
225.18 |
|
|
|
16 |
B1 |
2183 |
2183 |
12.10 |
|
|
|
17 |
B1 |
934 |
934 |
61.62 |
|
|
|
18 |
B1 |
583 |
583 |
8.58 |
|
|
|
19 |
B1 |
301 |
301 |
16.01 |
|
|
|
20 |
B1 |
75 |
75 |
0.05 |
|
|
|
21 |
B2 |
2199 |
2199 |
64.44 |
|
|
|
22 |
B2 |
2184 |
2184 |
96.62 |
|
|
|
23 |
B2 |
929 |
929 |
32.84 |
|
|
|
24 |
B2 |
852 |
852 |
272.74 |
|
|
|
25 |
B2 |
696 |
696 |
273.41 |
|
|
|
26 |
B2 |
460 |
460 |
4.75 |
|
|
|
27 |
B2 |
421 |
421 |
17.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14289.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14289.1 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 HSEh1PBE/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-1.769 |
|
|
|
2 |
Si |
-1.327 |
|
|
|
3 |
Si |
-1.327 |
|
|
|
4 |
H |
0.649 |
|
|
|
5 |
H |
0.649 |
|
|
|
6 |
H |
0.428 |
|
|
|
7 |
H |
0.428 |
|
|
|
8 |
H |
0.567 |
|
|
|
9 |
H |
0.567 |
|
|
|
10 |
H |
0.567 |
|
|
|
11 |
H |
0.567 |
|
|
|
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 |
0.076 |
0.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.036 |
0.000 |
0.000 |
y |
0.000 |
-46.962 |
0.000 |
z |
0.000 |
0.000 |
-46.651 |
|
Traceless |
| x | y | z |
x |
0.771 |
0.000 |
0.000 |
y |
0.000 |
-0.619 |
0.000 |
z |
0.000 |
0.000 |
-0.152 |
|
Polar |
3z2-r2 | -0.304 |
x2-y2 | 0.926 |
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 |
11.994 |
0.000 |
0.000 |
y |
0.000 |
17.471 |
0.000 |
z |
0.000 |
0.000 |
13.446 |
<r2> (average value of r
2) Å
2
<r2> |
208.493 |
(<r2>)1/2 |
14.439 |