Vibrational Frequencies calculated at HF/6-31G**
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 |
1322 |
1193 |
574.49 |
0.34 |
0.50 |
0.67 |
2 |
A1 |
734 |
662 |
48.85 |
3.20 |
0.10 |
0.18 |
3 |
A1 |
451 |
407 |
8.17 |
1.11 |
0.48 |
0.64 |
4 |
B1 |
638 |
576 |
92.70 |
1.52 |
0.75 |
0.86 |
5 |
B2 |
1553 |
1402 |
398.88 |
0.03 |
0.75 |
0.86 |
6 |
B2 |
366 |
330 |
5.45 |
1.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2531.6 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2285.0 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.773 |
|
|
|
2 |
Cl |
-0.212 |
|
|
|
3 |
F |
-0.281 |
|
|
|
4 |
F |
-0.281 |
|
|
|
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 |
-0.167 |
0.167 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.623 |
0.000 |
0.000 |
y |
0.000 |
-29.657 |
0.000 |
z |
0.000 |
0.000 |
-29.153 |
|
Traceless |
| x | y | z |
x |
3.782 |
0.000 |
0.000 |
y |
0.000 |
-2.269 |
0.000 |
z |
0.000 |
0.000 |
-1.514 |
|
Polar |
3z2-r2 | -3.027 |
x2-y2 | 4.034 |
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 |
1.833 |
0.000 |
0.000 |
y |
0.000 |
2.306 |
0.000 |
z |
0.000 |
0.000 |
3.646 |
<r2> (average value of r
2) Å
2
<r2> |
91.882 |
(<r2>)1/2 |
9.586 |