Vibrational Frequencies calculated at mPW1PW91/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 |
1387 |
1329 |
212.09 |
|
|
|
2 |
A1 |
833 |
798 |
35.26 |
|
|
|
3 |
A1 |
439 |
421 |
34.40 |
|
|
|
4 |
E |
961 |
921 |
214.93 |
|
|
|
4 |
E |
961 |
921 |
214.93 |
|
|
|
5 |
E |
432 |
414 |
43.48 |
|
|
|
5 |
E |
432 |
414 |
43.48 |
|
|
|
6 |
E |
301 |
288 |
0.45 |
|
|
|
6 |
E |
301 |
288 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3023.4 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 2897.3 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.094 |
|
|
|
2 |
O |
-0.378 |
|
|
|
3 |
F |
-0.238 |
|
|
|
4 |
F |
-0.238 |
|
|
|
5 |
F |
-0.238 |
|
|
|
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 |
-1.299 |
1.299 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.611 |
0.000 |
0.000 |
y |
0.000 |
-31.611 |
0.000 |
z |
0.000 |
0.000 |
-35.615 |
|
Traceless |
| x | y | z |
x |
2.002 |
0.000 |
0.000 |
y |
0.000 |
2.002 |
0.000 |
z |
0.000 |
0.000 |
-4.003 |
|
Polar |
3z2-r2 | -8.007 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
103.796 |
(<r2>)1/2 |
10.188 |