Vibrational Frequencies calculated at M06-2X/6-31G
| 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 |
2192 |
2192 |
165.91 |
|
|
|
| 2 |
A1 |
2170 |
2170 |
7.13 |
|
|
|
| 3 |
A1 |
2158 |
2158 |
94.51 |
|
|
|
| 4 |
A1 |
938 |
938 |
57.00 |
|
|
|
| 5 |
A1 |
907 |
907 |
2.64 |
|
|
|
| 6 |
A1 |
866 |
866 |
188.85 |
|
|
|
| 7 |
A1 |
573 |
573 |
9.78 |
|
|
|
| 8 |
A1 |
389 |
389 |
0.55 |
|
|
|
| 9 |
A1 |
102 |
102 |
1.45 |
|
|
|
| 10 |
A2 |
2187 |
2187 |
0.00 |
|
|
|
| 11 |
A2 |
948 |
948 |
0.00 |
|
|
|
| 12 |
A2 |
733 |
733 |
0.00 |
|
|
|
| 13 |
A2 |
457 |
457 |
0.00 |
|
|
|
| 14 |
A2 |
121 |
121 |
0.00 |
|
|
|
| 15 |
B1 |
2194 |
2194 |
319.83 |
|
|
|
| 16 |
B1 |
2175 |
2175 |
8.55 |
|
|
|
| 17 |
B1 |
952 |
952 |
68.58 |
|
|
|
| 18 |
B1 |
598 |
598 |
11.43 |
|
|
|
| 19 |
B1 |
319 |
319 |
19.26 |
|
|
|
| 20 |
B1 |
140 |
140 |
0.23 |
|
|
|
| 21 |
B2 |
2190 |
2190 |
89.76 |
|
|
|
| 22 |
B2 |
2164 |
2164 |
118.95 |
|
|
|
| 23 |
B2 |
932 |
932 |
49.59 |
|
|
|
| 24 |
B2 |
857 |
857 |
248.62 |
|
|
|
| 25 |
B2 |
724 |
724 |
329.30 |
|
|
|
| 26 |
B2 |
475 |
475 |
9.03 |
|
|
|
| 27 |
B2 |
454 |
454 |
5.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14457.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14457.3 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 M06-2X/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.094 |
|
|
|
| 2 |
Si |
0.294 |
|
|
|
| 3 |
Si |
0.294 |
|
|
|
| 4 |
H |
-0.077 |
|
|
|
| 5 |
H |
-0.077 |
|
|
|
| 6 |
H |
-0.088 |
|
|
|
| 7 |
H |
-0.088 |
|
|
|
| 8 |
H |
-0.088 |
|
|
|
| 9 |
H |
-0.088 |
|
|
|
| 10 |
H |
-0.088 |
|
|
|
| 11 |
H |
-0.088 |
|
|
|
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 |
0.058 |
0.058 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-46.685 |
0.000 |
0.000 |
| y |
0.000 |
-47.504 |
0.000 |
| z |
0.000 |
0.000 |
-47.353 |
|
| Traceless |
| | x | y | z |
| x |
0.744 |
0.000 |
0.000 |
| y |
0.000 |
-0.486 |
0.000 |
| z |
0.000 |
0.000 |
-0.258 |
|
| Polar |
| 3z2-r2 | -0.516 |
| x2-y2 | 0.819 |
| 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 |
9.539 |
0.000 |
0.000 |
| y |
0.000 |
14.815 |
0.000 |
| z |
0.000 |
0.000 |
11.049 |
<r2> (average value of r
2) Å
2
| <r2> |
208.457 |
| (<r2>)1/2 |
14.438 |