Vibrational Frequencies calculated at HSEh1PBE/STO-3G
| 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 |
2728 |
2409 |
31.14 |
|
|
|
| 2 |
A1 |
2677 |
2364 |
8.82 |
|
|
|
| 3 |
A1 |
2675 |
2362 |
8.67 |
|
|
|
| 4 |
A1 |
1145 |
1011 |
100.97 |
|
|
|
| 5 |
A1 |
1131 |
999 |
0.20 |
|
|
|
| 6 |
A1 |
1069 |
944 |
188.01 |
|
|
|
| 7 |
A1 |
683 |
603 |
13.68 |
|
|
|
| 8 |
A1 |
498 |
440 |
2.88 |
|
|
|
| 9 |
A1 |
136 |
120 |
2.08 |
|
|
|
| 10 |
A2 |
2731 |
2411 |
0.00 |
|
|
|
| 11 |
A2 |
1136 |
1003 |
0.00 |
|
|
|
| 12 |
A2 |
872 |
770 |
0.00 |
|
|
|
| 13 |
A2 |
563 |
498 |
0.00 |
|
|
|
| 14 |
A2 |
84 |
74 |
0.00 |
|
|
|
| 15 |
B1 |
2732 |
2413 |
50.49 |
|
|
|
| 16 |
B1 |
2709 |
2392 |
11.45 |
|
|
|
| 17 |
B1 |
1138 |
1005 |
88.79 |
|
|
|
| 18 |
B1 |
710 |
627 |
15.76 |
|
|
|
| 19 |
B1 |
424 |
374 |
29.35 |
|
|
|
| 20 |
B1 |
90 |
80 |
0.04 |
|
|
|
| 21 |
B2 |
2728 |
2409 |
10.97 |
|
|
|
| 22 |
B2 |
2676 |
2363 |
18.12 |
|
|
|
| 23 |
B2 |
1139 |
1006 |
31.41 |
|
|
|
| 24 |
B2 |
1054 |
931 |
291.64 |
|
|
|
| 25 |
B2 |
889 |
786 |
346.23 |
|
|
|
| 26 |
B2 |
613 |
541 |
4.25 |
|
|
|
| 27 |
B2 |
578 |
511 |
26.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17803.1 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 15721.9 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.238 |
|
|
|
| 2 |
Si |
0.351 |
|
|
|
| 3 |
Si |
0.351 |
|
|
|
| 4 |
H |
-0.116 |
|
|
|
| 5 |
H |
-0.116 |
|
|
|
| 6 |
H |
-0.117 |
|
|
|
| 7 |
H |
-0.117 |
|
|
|
| 8 |
H |
-0.119 |
|
|
|
| 9 |
H |
-0.119 |
|
|
|
| 10 |
H |
-0.119 |
|
|
|
| 11 |
H |
-0.119 |
|
|
|
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 |
0.082 |
0.082 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-40.369 |
0.000 |
0.000 |
| y |
0.000 |
-41.919 |
0.000 |
| z |
0.000 |
0.000 |
-41.016 |
|
| Traceless |
| | x | y | z |
| x |
1.099 |
0.000 |
0.000 |
| y |
0.000 |
-1.226 |
0.000 |
| z |
0.000 |
0.000 |
0.128 |
|
| Polar |
| 3z2-r2 | 0.255 |
| x2-y2 | 1.550 |
| 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 |
4.256 |
0.000 |
0.000 |
| y |
0.000 |
6.455 |
0.000 |
| z |
0.000 |
0.000 |
4.758 |
<r2> (average value of r
2) Å
2
| <r2> |
193.130 |
| (<r2>)1/2 |
13.897 |