Vibrational Frequencies calculated at B3LYP/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 |
A1g |
2236 |
2147 |
0.00 |
|
|
|
2 |
A1g |
931 |
894 |
0.00 |
|
|
|
3 |
A1g |
433 |
416 |
0.00 |
|
|
|
4 |
A1u |
133 |
128 |
0.00 |
|
|
|
5 |
A2u |
2226 |
2138 |
146.58 |
|
|
|
6 |
A2u |
856 |
822 |
528.17 |
|
|
|
7 |
Eg |
2239 |
2150 |
0.00 |
|
|
|
7 |
Eg |
2239 |
2150 |
0.00 |
|
|
|
8 |
Eg |
943 |
906 |
0.00 |
|
|
|
8 |
Eg |
943 |
906 |
0.00 |
|
|
|
9 |
Eg |
639 |
614 |
0.00 |
|
|
|
9 |
Eg |
639 |
614 |
0.00 |
|
|
|
10 |
Eu |
2249 |
2160 |
271.63 |
|
|
|
10 |
Eu |
2249 |
2160 |
271.63 |
|
|
|
11 |
Eu |
958 |
920 |
89.20 |
|
|
|
11 |
Eu |
958 |
920 |
89.19 |
|
|
|
12 |
Eu |
382 |
367 |
22.30 |
|
|
|
12 |
Eu |
382 |
367 |
22.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10817.7 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10388.2 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.157 |
|
|
|
2 |
Si |
0.157 |
|
|
|
3 |
H |
-0.052 |
|
|
|
4 |
H |
-0.052 |
|
|
|
5 |
H |
-0.052 |
|
|
|
6 |
H |
-0.052 |
|
|
|
7 |
H |
-0.052 |
|
|
|
8 |
H |
-0.052 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
0.000 |
0.000 |
0.000 |
0.000 |
ESP |
0.012 |
0.000 |
0.000 |
0.012 |
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
87.219 |
(<r2>)1/2 |
9.339 |