Vibrational Frequencies calculated at HF/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 |
A1 |
2392 |
2178 |
54.18 |
206.21 |
0.06 |
0.11 |
2 |
A1 |
1038 |
946 |
133.91 |
4.15 |
0.75 |
0.86 |
3 |
A1 |
886 |
807 |
99.85 |
4.29 |
0.11 |
0.19 |
4 |
A1 |
319 |
291 |
22.29 |
0.29 |
0.72 |
0.84 |
5 |
A2 |
775 |
706 |
0.00 |
5.39 |
0.75 |
0.86 |
6 |
B1 |
2398 |
2183 |
136.64 |
27.53 |
0.75 |
0.86 |
7 |
B1 |
751 |
684 |
156.86 |
1.83 |
0.75 |
0.86 |
8 |
B2 |
1007 |
917 |
310.87 |
0.18 |
0.75 |
0.86 |
9 |
B2 |
934 |
850 |
27.90 |
3.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5249.6 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 4780.3 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 HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.622 |
|
|
|
2 |
F |
-0.768 |
|
|
|
3 |
F |
-0.768 |
|
|
|
4 |
H |
-0.043 |
|
|
|
5 |
H |
-0.043 |
|
|
|
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 |
2.021 |
2.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.893 |
0.000 |
0.000 |
y |
0.000 |
-27.004 |
0.000 |
z |
0.000 |
0.000 |
-23.203 |
|
Traceless |
| x | y | z |
x |
2.210 |
0.000 |
0.000 |
y |
0.000 |
-3.955 |
0.000 |
z |
0.000 |
0.000 |
1.745 |
|
Polar |
3z2-r2 | 3.491 |
x2-y2 | 4.110 |
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 |
3.622 |
0.000 |
0.000 |
y |
0.000 |
3.333 |
0.000 |
z |
0.000 |
0.000 |
3.378 |
<r2> (average value of r
2) Å
2
<r2> |
58.770 |
(<r2>)1/2 |
7.666 |