Vibrational Frequencies calculated at M06-2X/daug-cc-pVDZ
| 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 |
2210 |
2210 |
116.11 |
|
|
|
| 2 |
A1 |
2197 |
2197 |
7.67 |
|
|
|
| 3 |
A1 |
2187 |
2187 |
71.95 |
|
|
|
| 4 |
A1 |
962 |
962 |
49.67 |
|
|
|
| 5 |
A1 |
947 |
947 |
11.42 |
|
|
|
| 6 |
A1 |
895 |
895 |
196.00 |
|
|
|
| 7 |
A1 |
580 |
580 |
7.96 |
|
|
|
| 8 |
A1 |
390 |
390 |
0.66 |
|
|
|
| 9 |
A1 |
102 |
102 |
1.56 |
|
|
|
| 10 |
A2 |
2206 |
2206 |
0.00 |
|
|
|
| 11 |
A2 |
962 |
962 |
0.00 |
|
|
|
| 12 |
A2 |
731 |
731 |
0.00 |
|
|
|
| 13 |
A2 |
445 |
445 |
0.00 |
|
|
|
| 14 |
A2 |
148 |
148 |
0.00 |
|
|
|
| 15 |
B1 |
2213 |
2213 |
234.82 |
|
|
|
| 16 |
B1 |
2198 |
2198 |
1.10 |
|
|
|
| 17 |
B1 |
967 |
967 |
68.57 |
|
|
|
| 18 |
B1 |
614 |
614 |
9.16 |
|
|
|
| 19 |
B1 |
362 |
362 |
17.17 |
|
|
|
| 20 |
B1 |
165 |
165 |
0.00 |
|
|
|
| 21 |
B2 |
2209 |
2209 |
77.42 |
|
|
|
| 22 |
B2 |
2193 |
2193 |
85.99 |
|
|
|
| 23 |
B2 |
951 |
951 |
45.24 |
|
|
|
| 24 |
B2 |
887 |
887 |
260.10 |
|
|
|
| 25 |
B2 |
733 |
733 |
331.99 |
|
|
|
| 26 |
B2 |
471 |
471 |
12.80 |
|
|
|
| 27 |
B2 |
448 |
448 |
2.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14686.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14686.2 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 M06-2X/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
-1.844 |
|
|
|
| 2 |
Si |
-1.799 |
|
|
|
| 3 |
Si |
-1.799 |
|
|
|
| 4 |
H |
1.115 |
|
|
|
| 5 |
H |
1.115 |
|
|
|
| 6 |
H |
0.578 |
|
|
|
| 7 |
H |
0.578 |
|
|
|
| 8 |
H |
0.514 |
|
|
|
| 9 |
H |
0.514 |
|
|
|
| 10 |
H |
0.514 |
|
|
|
| 11 |
H |
0.514 |
|
|
|
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 |
0.102 |
0.102 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-46.194 |
0.000 |
0.000 |
| y |
0.000 |
-46.911 |
0.000 |
| z |
0.000 |
0.000 |
-46.821 |
|
| Traceless |
| | x | y | z |
| x |
0.672 |
0.000 |
0.000 |
| y |
0.000 |
-0.404 |
0.000 |
| z |
0.000 |
0.000 |
-0.269 |
|
| Polar |
| 3z2-r2 | -0.537 |
| x2-y2 | 0.717 |
| 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 |
12.030 |
0.000 |
0.000 |
| y |
0.000 |
17.440 |
0.000 |
| z |
0.000 |
0.000 |
13.514 |
<r2> (average value of r
2) Å
2
| <r2> |
205.826 |
| (<r2>)1/2 |
14.347 |