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 |
A1 |
2331 |
2108 |
15.51 |
271.81 |
0.09 |
0.16 |
2 |
A1 |
871 |
788 |
158.87 |
3.02 |
0.11 |
0.20 |
3 |
E |
2343 |
2119 |
181.48 |
109.98 |
0.75 |
0.86 |
3 |
E |
2343 |
2119 |
181.48 |
109.98 |
0.75 |
0.86 |
4 |
E |
1015 |
918 |
101.07 |
34.82 |
0.75 |
0.86 |
4 |
E |
1015 |
918 |
101.07 |
34.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4958.9 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 4484.9 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 |
0.324 |
|
|
|
2 |
H |
-0.108 |
|
|
|
3 |
H |
-0.108 |
|
|
|
4 |
H |
-0.108 |
|
|
|
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 |
0.375 |
0.375 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.024 |
0.026 |
-0.846 |
0.847 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.305 |
0.000 |
0.000 |
y |
0.000 |
-16.305 |
0.000 |
z |
0.000 |
0.000 |
-16.143 |
|
Traceless |
| x | y | z |
x |
-0.081 |
0.000 |
0.000 |
y |
0.000 |
-0.081 |
0.000 |
z |
0.000 |
0.000 |
0.162 |
|
Polar |
3z2-r2 | 0.324 |
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 |
3.851 |
0.000 |
0.000 |
y |
0.000 |
3.851 |
0.000 |
z |
0.000 |
0.000 |
2.304 |
<r2> (average value of r
2) Å
2
<r2> |
16.570 |
(<r2>)1/2 |
4.071 |