Vibrational Frequencies calculated at B2PLYP/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2009 |
1918 |
372.64 |
173.88 |
0.48 |
0.65 |
2 |
A' |
897 |
856 |
110.14 |
14.58 |
0.74 |
0.85 |
3 |
A' |
866 |
827 |
60.78 |
7.36 |
0.55 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 1885.5 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 1800.7 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 B2PLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.287 |
|
|
|
2 |
F |
-0.239 |
|
|
|
3 |
H |
-0.048 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.304 |
-0.738 |
0.000 |
0.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.413 |
0.868 |
-0.007 |
y |
0.868 |
-19.796 |
0.014 |
z |
-0.007 |
0.014 |
-15.942 |
|
Traceless |
| x | y | z |
x |
-2.544 |
0.868 |
-0.007 |
y |
0.868 |
-1.618 |
0.014 |
z |
-0.007 |
0.014 |
4.162 |
|
Polar |
3z2-r2 | 8.325 |
x2-y2 | -0.617 |
xy | 0.868 |
xz | -0.007 |
yz | 0.014 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.331 |
0.321 |
0.000 |
y |
0.321 |
3.634 |
0.000 |
z |
0.000 |
0.000 |
3.714 |
<r2> (average value of r
2) Å
2
<r2> |
28.753 |
(<r2>)1/2 |
5.362 |