Vibrational Frequencies calculated at HSEh1PBE/3-21G*
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 |
2348 |
2254 |
74.25 |
124.26 |
0.11 |
0.20 |
2 |
A1 |
1004 |
963 |
201.24 |
16.65 |
0.49 |
0.66 |
3 |
A1 |
920 |
883 |
3.14 |
8.01 |
0.57 |
0.73 |
4 |
A1 |
335 |
322 |
18.66 |
0.77 |
0.75 |
0.86 |
5 |
A2 |
774 |
742 |
0.00 |
14.32 |
0.75 |
0.86 |
6 |
B1 |
2351 |
2257 |
199.74 |
32.99 |
0.75 |
0.86 |
7 |
B1 |
748 |
718 |
155.97 |
5.40 |
0.75 |
0.86 |
8 |
B2 |
1113 |
1068 |
287.31 |
1.49 |
0.75 |
0.86 |
9 |
B2 |
955 |
917 |
13.30 |
9.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5273.5 cm
-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 5062.0 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 HSEh1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.853 |
|
|
|
2 |
F |
-0.304 |
|
|
|
3 |
F |
-0.304 |
|
|
|
4 |
H |
-0.123 |
|
|
|
5 |
H |
-0.123 |
|
|
|
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 |
1.329 |
1.329 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.666 |
0.000 |
0.000 |
y |
0.000 |
-25.464 |
0.000 |
z |
0.000 |
0.000 |
-22.812 |
|
Traceless |
| x | y | z |
x |
1.472 |
0.000 |
0.000 |
y |
0.000 |
-2.725 |
0.000 |
z |
0.000 |
0.000 |
1.254 |
|
Polar |
3z2-r2 | 2.507 |
x2-y2 | 2.798 |
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 |
2.663 |
0.000 |
0.000 |
y |
0.000 |
2.288 |
0.000 |
z |
0.000 |
0.000 |
2.461 |
<r2> (average value of r
2) Å
2
<r2> |
57.833 |
(<r2>)1/2 |
7.605 |