Vibrational Frequencies calculated at HF/6-311G*
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 |
2339 |
2116 |
0.00 |
|
|
|
2 |
A1g |
1031 |
933 |
0.00 |
|
|
|
3 |
A1g |
448 |
405 |
0.00 |
|
|
|
4 |
A1u |
135 |
122 |
0.00 |
|
|
|
5 |
A2u |
2323 |
2101 |
177.60 |
|
|
|
6 |
A2u |
947 |
856 |
790.32 |
|
|
|
7 |
Eg |
2318 |
2097 |
0.00 |
|
|
|
7 |
Eg |
2318 |
2097 |
0.00 |
|
|
|
8 |
Eg |
1024 |
926 |
0.00 |
|
|
|
8 |
Eg |
1024 |
926 |
0.00 |
|
|
|
9 |
Eg |
695 |
628 |
0.00 |
|
|
|
9 |
Eg |
695 |
628 |
0.00 |
|
|
|
10 |
Eu |
2328 |
2105 |
323.50 |
|
|
|
10 |
Eu |
2328 |
2105 |
323.50 |
|
|
|
11 |
Eu |
1040 |
940 |
153.75 |
|
|
|
11 |
Eu |
1040 |
940 |
153.75 |
|
|
|
12 |
Eu |
417 |
377 |
43.09 |
|
|
|
12 |
Eu |
417 |
377 |
43.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11432.6 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 10339.7 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 HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.355 |
|
|
|
2 |
Si |
0.355 |
|
|
|
3 |
H |
-0.118 |
|
|
|
4 |
H |
-0.118 |
|
|
|
5 |
H |
-0.118 |
|
|
|
6 |
H |
-0.118 |
|
|
|
7 |
H |
-0.118 |
|
|
|
8 |
H |
-0.118 |
|
|
|
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 |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.029 |
0.000 |
0.020 |
0.035 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.011 |
0.000 |
0.000 |
y |
0.000 |
-32.011 |
0.000 |
z |
0.000 |
0.000 |
-33.161 |
|
Traceless |
| x | y | z |
x |
0.575 |
0.000 |
0.000 |
y |
0.000 |
0.575 |
0.000 |
z |
0.000 |
0.000 |
-1.150 |
|
Polar |
3z2-r2 | -2.300 |
x2-y2 | 0.000 |
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 |
6.817 |
0.000 |
0.000 |
y |
0.000 |
6.817 |
0.000 |
z |
0.000 |
0.000 |
8.520 |
<r2> (average value of r
2) Å
2
<r2> |
88.054 |
(<r2>)1/2 |
9.384 |