Vibrational Frequencies calculated at B2PLYP/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' |
1990 |
1990 |
390.31 |
256.78 |
0.36 |
0.53 |
| 2 |
A' |
853 |
853 |
62.41 |
13.58 |
0.49 |
0.66 |
| 3 |
A' |
785 |
785 |
129.30 |
9.09 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1814.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1814.3 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 B2PLYP/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.474 |
|
|
|
| 2 |
F |
-0.532 |
|
|
|
| 3 |
H |
0.059 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.210 |
-1.332 |
0.000 |
1.349 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.002 |
0.755 |
-0.007 |
| y |
0.755 |
-20.695 |
0.017 |
| z |
-0.007 |
0.017 |
-16.327 |
|
| Traceless |
| | x | y | z |
| x |
-2.490 |
0.755 |
-0.007 |
| y |
0.755 |
-2.031 |
0.017 |
| z |
-0.007 |
0.017 |
4.521 |
|
| Polar |
| 3z2-r2 | 9.042 |
| x2-y2 | -0.307 |
| xy | 0.755 |
| xz | -0.007 |
| yz | 0.017 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.392 |
0.131 |
0.004 |
| y |
0.131 |
4.623 |
-0.001 |
| z |
0.004 |
-0.001 |
4.336 |
<r2> (average value of r
2) Å
2
| <r2> |
30.242 |
| (<r2>)1/2 |
5.499 |