Vibrational Frequencies calculated at HSEh1PBE/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3200 |
3071 |
14.65 |
|
|
|
2 |
A' |
1392 |
1336 |
94.33 |
|
|
|
3 |
A' |
1165 |
1118 |
218.12 |
|
|
|
4 |
A' |
876 |
840 |
183.89 |
|
|
|
5 |
A' |
797 |
764 |
104.52 |
|
|
|
6 |
A' |
535 |
513 |
97.86 |
|
|
|
7 |
A' |
466 |
447 |
61.45 |
|
|
|
8 |
A' |
361 |
346 |
47.76 |
|
|
|
9 |
A' |
256 |
246 |
0.81 |
|
|
|
10 |
A" |
3305 |
3172 |
7.71 |
|
|
|
11 |
A" |
983 |
943 |
237.89 |
|
|
|
12 |
A" |
823 |
790 |
0.02 |
|
|
|
13 |
A" |
450 |
432 |
0.02 |
|
|
|
14 |
A" |
365 |
350 |
17.03 |
|
|
|
15 |
A" |
202 |
193 |
1.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7587.4 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 7280.9 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 HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.382 |
|
|
|
2 |
C |
-0.979 |
|
|
|
3 |
F |
-0.325 |
|
|
|
4 |
F |
-0.315 |
|
|
|
5 |
F |
-0.315 |
|
|
|
6 |
H |
0.277 |
|
|
|
7 |
H |
0.277 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.049 |
0.840 |
0.000 |
0.842 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.515 |
0.380 |
0.000 |
y |
0.380 |
-33.343 |
0.000 |
z |
0.000 |
0.000 |
-33.357 |
|
Traceless |
| x | y | z |
x |
-4.165 |
0.380 |
0.000 |
y |
0.380 |
2.092 |
0.000 |
z |
0.000 |
0.000 |
2.072 |
|
Polar |
3z2-r2 | 4.144 |
x2-y2 | -4.171 |
xy | 0.380 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.744 |
-0.694 |
0.000 |
y |
-0.694 |
5.325 |
0.000 |
z |
0.000 |
0.000 |
3.810 |
<r2> (average value of r
2) Å
2
<r2> |
113.760 |
(<r2>)1/2 |
10.666 |