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 |
984 |
896 |
331.53 |
|
|
|
2 |
A1 |
792 |
721 |
21.32 |
|
|
|
3 |
A1 |
633 |
576 |
16.31 |
|
|
|
4 |
A1 |
562 |
512 |
106.54 |
|
|
|
5 |
A1 |
440 |
401 |
0.77 |
|
|
|
6 |
A1 |
296 |
270 |
0.26 |
|
|
|
7 |
A2 |
474 |
432 |
0.00 |
|
|
|
8 |
A2 |
322 |
294 |
0.00 |
|
|
|
9 |
B1 |
1088 |
990 |
398.59 |
|
|
|
10 |
B1 |
546 |
497 |
43.57 |
|
|
|
11 |
B1 |
466 |
424 |
1.39 |
|
|
|
12 |
B2 |
1857 |
1691 |
19471.49 |
|
|
|
13 |
B2 |
870 |
792 |
94.77 |
|
|
|
14 |
B2 |
521 |
474 |
14.24 |
|
|
|
15 |
B2 |
228 |
207 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5038.5 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 4588.1 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 HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
3.402 |
|
|
|
2 |
F |
-0.664 |
|
|
|
3 |
F |
-0.664 |
|
|
|
4 |
F |
-0.670 |
|
|
|
5 |
F |
-0.670 |
|
|
|
6 |
F |
-0.367 |
|
|
|
7 |
F |
-0.367 |
|
|
|
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 |
-0.943 |
0.943 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.970 |
0.000 |
0.000 |
y |
0.000 |
-41.555 |
0.000 |
z |
0.000 |
0.000 |
-42.244 |
|
Traceless |
| x | y | z |
x |
-3.070 |
0.000 |
0.000 |
y |
0.000 |
2.052 |
0.000 |
z |
0.000 |
0.000 |
1.018 |
|
Polar |
3z2-r2 | 2.037 |
x2-y2 | -3.414 |
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 |
3.676 |
0.000 |
0.000 |
y |
0.000 |
-17.315 |
0.000 |
z |
0.000 |
0.000 |
3.835 |
<r2> (average value of r
2) Å
2
<r2> |
168.215 |
(<r2>)1/2 |
12.970 |