Vibrational Frequencies calculated at B1B95/aug-cc-pVTZ
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' |
1979 |
1897 |
398.22 |
248.20 |
0.35 |
0.52 |
2 |
A' |
860 |
825 |
77.20 |
13.95 |
0.46 |
0.63 |
3 |
A' |
837 |
803 |
119.43 |
6.88 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1838.4 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1762.1 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.501 |
|
|
|
2 |
F |
-0.413 |
|
|
|
3 |
H |
-0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.185 |
-1.042 |
0.000 |
1.059 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.668 |
0.746 |
0.000 |
y |
0.746 |
-20.287 |
0.000 |
z |
0.000 |
0.000 |
-16.119 |
|
Traceless |
| x | y | z |
x |
-2.465 |
0.746 |
0.000 |
y |
0.746 |
-1.893 |
0.000 |
z |
0.000 |
0.000 |
4.358 |
|
Polar |
3z2-r2 | 8.716 |
x2-y2 | -0.381 |
xy | 0.746 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.478 |
0.106 |
0.000 |
y |
0.106 |
4.489 |
0.000 |
z |
0.000 |
0.000 |
4.483 |
<r2> (average value of r
2) Å
2
<r2> |
29.133 |
(<r2>)1/2 |
5.397 |