Vibrational Frequencies calculated at HSEh1PBE/6-31G(2df,p)
| 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 |
2220 |
2126 |
137.15 |
|
|
|
| 2 |
A1 |
2210 |
2117 |
4.98 |
|
|
|
| 3 |
A1 |
2192 |
2099 |
58.73 |
|
|
|
| 4 |
A1 |
943 |
903 |
61.65 |
|
|
|
| 5 |
A1 |
918 |
880 |
0.33 |
|
|
|
| 6 |
A1 |
879 |
842 |
165.71 |
|
|
|
| 7 |
A1 |
560 |
536 |
4.12 |
|
|
|
| 8 |
A1 |
388 |
372 |
0.43 |
|
|
|
| 9 |
A1 |
93 |
89 |
1.10 |
|
|
|
| 10 |
A2 |
2218 |
2125 |
0.00 |
|
|
|
| 11 |
A2 |
934 |
895 |
0.00 |
|
|
|
| 12 |
A2 |
702 |
672 |
0.00 |
|
|
|
| 13 |
A2 |
409 |
392 |
0.00 |
|
|
|
| 14 |
A2 |
61 |
58 |
0.00 |
|
|
|
| 15 |
B1 |
2223 |
2129 |
212.79 |
|
|
|
| 16 |
B1 |
2201 |
2108 |
19.10 |
|
|
|
| 17 |
B1 |
939 |
899 |
62.43 |
|
|
|
| 18 |
B1 |
589 |
564 |
7.95 |
|
|
|
| 19 |
B1 |
306 |
293 |
13.87 |
|
|
|
| 20 |
B1 |
83 |
80 |
0.04 |
|
|
|
| 21 |
B2 |
2218 |
2124 |
51.40 |
|
|
|
| 22 |
B2 |
2206 |
2113 |
108.31 |
|
|
|
| 23 |
B2 |
936 |
897 |
31.05 |
|
|
|
| 24 |
B2 |
865 |
829 |
286.06 |
|
|
|
| 25 |
B2 |
707 |
677 |
262.79 |
|
|
|
| 26 |
B2 |
463 |
444 |
4.03 |
|
|
|
| 27 |
B2 |
425 |
407 |
15.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14443.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13832.2 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/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
-0.109 |
|
|
|
| 2 |
Si |
-0.104 |
|
|
|
| 3 |
Si |
-0.104 |
|
|
|
| 4 |
H |
0.043 |
|
|
|
| 5 |
H |
0.043 |
|
|
|
| 6 |
H |
0.039 |
|
|
|
| 7 |
H |
0.039 |
|
|
|
| 8 |
H |
0.038 |
|
|
|
| 9 |
H |
0.038 |
|
|
|
| 10 |
H |
0.038 |
|
|
|
| 11 |
H |
0.038 |
|
|
|
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 |
0.078 |
0.078 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.112 |
0.000 |
0.000 |
| y |
0.000 |
-46.313 |
0.000 |
| z |
0.000 |
0.000 |
-45.796 |
|
| Traceless |
| | x | y | z |
| x |
0.942 |
0.000 |
0.000 |
| y |
0.000 |
-0.859 |
0.000 |
| z |
0.000 |
0.000 |
-0.083 |
|
| Polar |
| 3z2-r2 | -0.167 |
| x2-y2 | 1.201 |
| 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 |
9.947 |
0.000 |
0.000 |
| y |
0.000 |
15.354 |
0.000 |
| z |
0.000 |
0.000 |
11.437 |
<r2> (average value of r
2) Å
2
| <r2> |
206.945 |
| (<r2>)1/2 |
14.386 |