Vibrational Frequencies calculated at B2PLYP/daug-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' |
1988 |
1988 |
392.99 |
262.67 |
0.34 |
0.51 |
| 2 |
A' |
854 |
854 |
62.15 |
13.98 |
0.47 |
0.64 |
| 3 |
A' |
785 |
785 |
127.10 |
8.19 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1813.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1813.1 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 B2PLYP/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.457 |
|
|
|
| 2 |
F |
-0.612 |
|
|
|
| 3 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.208 |
-1.338 |
0.000 |
1.354 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.994 |
0.749 |
-0.007 |
| y |
0.749 |
-20.698 |
0.017 |
| z |
-0.007 |
0.017 |
-16.333 |
|
| Traceless |
| | x | y | z |
| x |
-2.479 |
0.749 |
-0.007 |
| y |
0.749 |
-2.034 |
0.017 |
| z |
-0.007 |
0.017 |
4.513 |
|
| Polar |
| 3z2-r2 | 9.026 |
| x2-y2 | -0.297 |
| xy | 0.749 |
| xz | -0.007 |
| yz | 0.017 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.489 |
0.128 |
0.004 |
| y |
0.128 |
4.680 |
-0.001 |
| z |
0.004 |
-0.001 |
4.479 |
<r2> (average value of r
2) Å
2
| <r2> |
30.222 |
| (<r2>)1/2 |
5.497 |