Vibrational Frequencies calculated at B97D3/aug-cc-pVDZ
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' |
1886 |
1886 |
398.04 |
254.71 |
0.37 |
0.54 |
2 |
A' |
819 |
819 |
56.44 |
15.76 |
0.52 |
0.69 |
3 |
A' |
762 |
762 |
113.60 |
9.76 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1733.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1733.6 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.344 |
|
|
|
2 |
F |
-0.455 |
|
|
|
3 |
H |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.152 |
-1.242 |
0.000 |
1.251 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.900 |
0.641 |
0.000 |
y |
0.641 |
-20.400 |
0.000 |
z |
0.000 |
0.000 |
-16.302 |
|
Traceless |
| x | y | z |
x |
-2.549 |
0.641 |
0.000 |
y |
0.641 |
-1.800 |
0.000 |
z |
0.000 |
0.000 |
4.348 |
|
Polar |
3z2-r2 | 8.697 |
x2-y2 | -0.499 |
xy | 0.641 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.694 |
0.102 |
0.000 |
y |
0.102 |
4.839 |
0.000 |
z |
0.000 |
0.000 |
4.402 |
<r2> (average value of r
2) Å
2
<r2> |
30.446 |
(<r2>)1/2 |
5.518 |