Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2p)
| 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 |
2157 |
2139 |
120.46 |
|
|
|
| 2 |
A1 |
2144 |
2126 |
6.32 |
|
|
|
| 3 |
A1 |
2125 |
2108 |
51.83 |
|
|
|
| 4 |
A1 |
910 |
902 |
57.16 |
|
|
|
| 5 |
A1 |
882 |
875 |
0.05 |
|
|
|
| 6 |
A1 |
843 |
836 |
150.22 |
|
|
|
| 7 |
A1 |
538 |
534 |
3.94 |
|
|
|
| 8 |
A1 |
373 |
370 |
0.46 |
|
|
|
| 9 |
A1 |
89 |
88 |
1.06 |
|
|
|
| 10 |
A2 |
2156 |
2139 |
0.00 |
|
|
|
| 11 |
A2 |
902 |
894 |
0.00 |
|
|
|
| 12 |
A2 |
678 |
672 |
0.00 |
|
|
|
| 13 |
A2 |
394 |
391 |
0.00 |
|
|
|
| 14 |
A2 |
66 |
65 |
0.00 |
|
|
|
| 15 |
B1 |
2161 |
2143 |
188.19 |
|
|
|
| 16 |
B1 |
2136 |
2119 |
18.53 |
|
|
|
| 17 |
B1 |
907 |
900 |
55.51 |
|
|
|
| 18 |
B1 |
565 |
560 |
7.95 |
|
|
|
| 19 |
B1 |
295 |
293 |
13.53 |
|
|
|
| 20 |
B1 |
85 |
84 |
0.06 |
|
|
|
| 21 |
B2 |
2156 |
2138 |
48.73 |
|
|
|
| 22 |
B2 |
2140 |
2123 |
97.60 |
|
|
|
| 23 |
B2 |
904 |
896 |
29.48 |
|
|
|
| 24 |
B2 |
829 |
822 |
272.62 |
|
|
|
| 25 |
B2 |
677 |
671 |
256.45 |
|
|
|
| 26 |
B2 |
447 |
444 |
4.15 |
|
|
|
| 27 |
B2 |
409 |
405 |
14.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13983.3 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 13868.6 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.173 |
|
|
|
| 2 |
Si |
0.090 |
|
|
|
| 3 |
Si |
0.090 |
|
|
|
| 4 |
H |
-0.052 |
|
|
|
| 5 |
H |
-0.052 |
|
|
|
| 6 |
H |
-0.042 |
|
|
|
| 7 |
H |
-0.042 |
|
|
|
| 8 |
H |
-0.041 |
|
|
|
| 9 |
H |
-0.041 |
|
|
|
| 10 |
H |
-0.041 |
|
|
|
| 11 |
H |
-0.041 |
|
|
|
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 |
0.069 |
0.069 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.961 |
0.000 |
0.000 |
| y |
0.000 |
-46.930 |
0.000 |
| z |
0.000 |
0.000 |
-46.578 |
|
| Traceless |
| | x | y | z |
| x |
0.793 |
0.000 |
0.000 |
| y |
0.000 |
-0.660 |
0.000 |
| z |
0.000 |
0.000 |
-0.132 |
|
| Polar |
| 3z2-r2 | -0.264 |
| x2-y2 | 0.969 |
| 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 |
11.966 |
0.000 |
0.000 |
| y |
0.000 |
17.957 |
0.000 |
| z |
0.000 |
0.000 |
13.539 |
<r2> (average value of r
2) Å
2
| <r2> |
208.745 |
| (<r2>)1/2 |
14.448 |