Vibrational Frequencies calculated at B1B95/cc-pVTZ
| 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 |
2227 |
2131 |
143.68 |
|
|
|
| 2 |
A1 |
2217 |
2122 |
6.06 |
|
|
|
| 3 |
A1 |
2197 |
2102 |
59.64 |
|
|
|
| 4 |
A1 |
944 |
904 |
70.99 |
|
|
|
| 5 |
A1 |
918 |
879 |
0.00 |
|
|
|
| 6 |
A1 |
876 |
838 |
170.95 |
|
|
|
| 7 |
A1 |
555 |
531 |
4.82 |
|
|
|
| 8 |
A1 |
388 |
371 |
0.56 |
|
|
|
| 9 |
A1 |
92 |
88 |
1.25 |
|
|
|
| 10 |
A2 |
2225 |
2130 |
0.00 |
|
|
|
| 11 |
A2 |
933 |
893 |
0.00 |
|
|
|
| 12 |
A2 |
696 |
666 |
0.00 |
|
|
|
| 13 |
A2 |
403 |
386 |
0.00 |
|
|
|
| 14 |
A2 |
44 |
42 |
0.00 |
|
|
|
| 15 |
B1 |
2231 |
2135 |
221.25 |
|
|
|
| 16 |
B1 |
2206 |
2111 |
21.05 |
|
|
|
| 17 |
B1 |
938 |
898 |
67.67 |
|
|
|
| 18 |
B1 |
582 |
557 |
8.87 |
|
|
|
| 19 |
B1 |
302 |
289 |
16.62 |
|
|
|
| 20 |
B1 |
67 |
64 |
0.11 |
|
|
|
| 21 |
B2 |
2225 |
2130 |
55.59 |
|
|
|
| 22 |
B2 |
2212 |
2117 |
109.36 |
|
|
|
| 23 |
B2 |
938 |
898 |
30.87 |
|
|
|
| 24 |
B2 |
861 |
824 |
310.98 |
|
|
|
| 25 |
B2 |
699 |
669 |
274.95 |
|
|
|
| 26 |
B2 |
466 |
446 |
4.39 |
|
|
|
| 27 |
B2 |
422 |
404 |
20.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14430.7 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 13811.7 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 B1B95/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
-0.005 |
|
|
|
| 2 |
Si |
0.017 |
|
|
|
| 3 |
Si |
0.017 |
|
|
|
| 4 |
H |
-0.005 |
|
|
|
| 5 |
H |
-0.005 |
|
|
|
| 6 |
H |
-0.003 |
|
|
|
| 7 |
H |
-0.003 |
|
|
|
| 8 |
H |
-0.003 |
|
|
|
| 9 |
H |
-0.003 |
|
|
|
| 10 |
H |
-0.003 |
|
|
|
| 11 |
H |
-0.003 |
|
|
|
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 |
0.056 |
0.056 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.773 |
0.000 |
0.000 |
| y |
0.000 |
-46.752 |
0.000 |
| z |
0.000 |
0.000 |
-46.396 |
|
| Traceless |
| | x | y | z |
| x |
0.801 |
0.000 |
0.000 |
| y |
0.000 |
-0.667 |
0.000 |
| z |
0.000 |
0.000 |
-0.134 |
|
| Polar |
| 3z2-r2 | -0.267 |
| x2-y2 | 0.979 |
| 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 |
11.236 |
0.000 |
0.000 |
| y |
0.000 |
16.486 |
0.000 |
| z |
0.000 |
0.000 |
12.559 |
<r2> (average value of r
2) Å
2
| <r2> |
206.926 |
| (<r2>)1/2 |
14.385 |