Vibrational Frequencies calculated at B1B95/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' |
1969 |
1893 |
368.29 |
214.72 |
0.43 |
0.60 |
2 |
A' |
868 |
834 |
114.49 |
26.54 |
0.74 |
0.85 |
3 |
A' |
838 |
805 |
41.84 |
13.90 |
0.69 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1837.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1766.2 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.452 |
|
|
|
2 |
F |
-0.333 |
|
|
|
3 |
H |
-0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.082 |
-1.228 |
0.000 |
1.231 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.383 |
0.655 |
0.000 |
y |
0.655 |
-19.840 |
0.000 |
z |
0.000 |
0.000 |
-15.788 |
|
Traceless |
| x | y | z |
x |
-2.569 |
0.655 |
0.000 |
y |
0.655 |
-1.755 |
0.000 |
z |
0.000 |
0.000 |
4.323 |
|
Polar |
3z2-r2 | 8.646 |
x2-y2 | -0.543 |
xy | 0.655 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.566 |
0.408 |
0.000 |
y |
0.408 |
3.412 |
0.000 |
z |
0.000 |
0.000 |
3.306 |
<r2> (average value of r
2) Å
2
<r2> |
29.625 |
(<r2>)1/2 |
5.443 |