Vibrational Frequencies calculated at HSEh1PBE/TZVP
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' |
3208 |
3080 |
19.90 |
|
|
|
2 |
A' |
1367 |
1313 |
84.94 |
|
|
|
3 |
A' |
1146 |
1100 |
229.31 |
|
|
|
4 |
A' |
862 |
828 |
183.36 |
|
|
|
5 |
A' |
790 |
759 |
107.23 |
|
|
|
6 |
A' |
524 |
503 |
79.05 |
|
|
|
7 |
A' |
461 |
443 |
58.54 |
|
|
|
8 |
A' |
347 |
333 |
43.71 |
|
|
|
9 |
A' |
247 |
237 |
0.84 |
|
|
|
10 |
A" |
3321 |
3188 |
12.97 |
|
|
|
11 |
A" |
968 |
930 |
239.74 |
|
|
|
12 |
A" |
807 |
775 |
0.00 |
|
|
|
13 |
A" |
444 |
427 |
0.13 |
|
|
|
14 |
A" |
355 |
341 |
16.72 |
|
|
|
15 |
A" |
196 |
188 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7521.8 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 7221.6 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.960 |
|
|
|
2 |
C |
-0.638 |
|
|
|
3 |
F |
-0.238 |
|
|
|
4 |
F |
-0.225 |
|
|
|
5 |
F |
-0.225 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.006 |
0.787 |
0.000 |
0.787 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.582 |
0.318 |
0.000 |
y |
0.318 |
-33.427 |
0.000 |
z |
0.000 |
0.000 |
-33.424 |
|
Traceless |
| x | y | z |
x |
-4.157 |
0.318 |
0.000 |
y |
0.318 |
2.076 |
0.000 |
z |
0.000 |
0.000 |
2.080 |
|
Polar |
3z2-r2 | 4.161 |
x2-y2 | -4.155 |
xy | 0.318 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.470 |
-0.651 |
0.000 |
y |
-0.651 |
5.903 |
0.000 |
z |
0.000 |
0.000 |
4.191 |
<r2> (average value of r
2) Å
2
<r2> |
114.537 |
(<r2>)1/2 |
10.702 |