Vibrational Frequencies calculated at B3LYP/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' |
1946 |
1889 |
389.38 |
254.38 |
0.37 |
0.54 |
2 |
A' |
842 |
817 |
60.20 |
14.85 |
0.51 |
0.67 |
3 |
A' |
782 |
758 |
126.67 |
8.67 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1784.9 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 1732.0 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 B3LYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.361 |
|
|
|
2 |
F |
-0.501 |
|
|
|
3 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.169 |
-1.334 |
0.000 |
1.345 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.931 |
0.691 |
0.000 |
y |
0.691 |
-20.563 |
0.000 |
z |
0.000 |
0.000 |
-16.282 |
|
Traceless |
| x | y | z |
x |
-2.509 |
0.691 |
0.000 |
y |
0.691 |
-1.957 |
0.000 |
z |
0.000 |
0.000 |
4.465 |
|
Polar |
3z2-r2 | 8.931 |
x2-y2 | -0.368 |
xy | 0.691 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.511 |
0.116 |
0.000 |
y |
0.116 |
4.646 |
0.000 |
z |
0.000 |
0.000 |
4.331 |
<r2> (average value of r
2) Å
2
<r2> |
30.223 |
(<r2>)1/2 |
5.498 |