Vibrational Frequencies calculated at HF/cc-pVQZ
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 |
2359 |
2143 |
35.26 |
272.82 |
0.03 |
0.06 |
2 |
A1 |
1072 |
974 |
230.56 |
1.55 |
0.74 |
0.85 |
3 |
A1 |
936 |
850 |
83.89 |
2.84 |
0.37 |
0.54 |
4 |
E |
2347 |
2132 |
177.23 |
45.84 |
0.75 |
0.86 |
4 |
E |
2347 |
2132 |
177.23 |
45.84 |
0.75 |
0.86 |
5 |
E |
1044 |
948 |
115.59 |
5.83 |
0.75 |
0.86 |
5 |
E |
1044 |
948 |
115.59 |
5.83 |
0.75 |
0.86 |
6 |
E |
784 |
713 |
73.06 |
5.20 |
0.75 |
0.86 |
6 |
E |
784 |
713 |
73.06 |
5.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6359.3 cm
-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 5776.7 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.950 |
|
|
|
2 |
F |
-0.447 |
|
|
|
3 |
H |
-0.168 |
|
|
|
4 |
H |
-0.168 |
|
|
|
5 |
H |
-0.168 |
|
|
|
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 |
1.331 |
1.331 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.778 |
0.000 |
0.000 |
y |
0.000 |
-19.778 |
0.000 |
z |
0.000 |
0.000 |
-21.145 |
|
Traceless |
| x | y | z |
x |
0.683 |
0.000 |
0.000 |
y |
0.000 |
0.683 |
0.000 |
z |
0.000 |
0.000 |
-1.366 |
|
Polar |
3z2-r2 | -2.733 |
x2-y2 | 0.000 |
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 |
3.839 |
0.000 |
0.000 |
y |
0.000 |
3.839 |
0.000 |
z |
0.000 |
0.000 |
3.383 |
<r2> (average value of r
2) Å
2
<r2> |
35.221 |
(<r2>)1/2 |
5.935 |