Vibrational Frequencies calculated at B2PLYP/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 |
2279 |
2163 |
202.19 |
|
|
|
| 2 |
A1 |
2268 |
2153 |
15.49 |
|
|
|
| 3 |
A1 |
2244 |
2130 |
93.33 |
|
|
|
| 4 |
A1 |
973 |
924 |
77.88 |
|
|
|
| 5 |
A1 |
950 |
902 |
9.58 |
|
|
|
| 6 |
A1 |
915 |
869 |
198.84 |
|
|
|
| 7 |
A1 |
582 |
553 |
8.30 |
|
|
|
| 8 |
A1 |
396 |
375 |
0.80 |
|
|
|
| 9 |
A1 |
101 |
95 |
1.54 |
|
|
|
| 10 |
A2 |
2276 |
2160 |
0.00 |
|
|
|
| 11 |
A2 |
963 |
914 |
0.00 |
|
|
|
| 12 |
A2 |
730 |
693 |
0.00 |
|
|
|
| 13 |
A2 |
433 |
411 |
0.00 |
|
|
|
| 14 |
A2 |
77 |
73 |
0.00 |
|
|
|
| 15 |
B1 |
2281 |
2165 |
331.44 |
|
|
|
| 16 |
B1 |
2254 |
2139 |
43.85 |
|
|
|
| 17 |
B1 |
967 |
918 |
86.73 |
|
|
|
| 18 |
B1 |
614 |
582 |
10.90 |
|
|
|
| 19 |
B1 |
324 |
308 |
22.24 |
|
|
|
| 20 |
B1 |
98 |
93 |
0.05 |
|
|
|
| 21 |
B2 |
2277 |
2161 |
91.42 |
|
|
|
| 22 |
B2 |
2263 |
2148 |
132.98 |
|
|
|
| 23 |
B2 |
965 |
916 |
35.91 |
|
|
|
| 24 |
B2 |
905 |
859 |
335.47 |
|
|
|
| 25 |
B2 |
749 |
711 |
332.10 |
|
|
|
| 26 |
B2 |
478 |
454 |
5.92 |
|
|
|
| 27 |
B2 |
452 |
429 |
19.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14905.6 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 14148.4 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 B2PLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.066 |
|
|
|
| 2 |
Si |
0.222 |
|
|
|
| 3 |
Si |
0.222 |
|
|
|
| 4 |
H |
-0.057 |
|
|
|
| 5 |
H |
-0.057 |
|
|
|
| 6 |
H |
-0.065 |
|
|
|
| 7 |
H |
-0.065 |
|
|
|
| 8 |
H |
-0.067 |
|
|
|
| 9 |
H |
-0.067 |
|
|
|
| 10 |
H |
-0.067 |
|
|
|
| 11 |
H |
-0.067 |
|
|
|
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 |
0.050 |
0.050 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.857 |
0.000 |
0.000 |
| y |
0.000 |
-47.187 |
0.000 |
| z |
0.000 |
0.000 |
-46.669 |
|
| Traceless |
| | x | y | z |
| x |
1.071 |
0.000 |
0.000 |
| y |
0.000 |
-0.924 |
0.000 |
| z |
0.000 |
0.000 |
-0.147 |
|
| Polar |
| 3z2-r2 | -0.294 |
| x2-y2 | 1.330 |
| 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 |
9.064 |
0.000 |
0.000 |
| y |
0.000 |
14.046 |
0.000 |
| z |
0.000 |
0.000 |
10.436 |
<r2> (average value of r
2) Å
2
| <r2> |
209.113 |
| (<r2>)1/2 |
14.461 |