Vibrational Frequencies calculated at HSEh1PBE/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 |
A' |
1826 |
1742 |
177.86 |
|
|
|
2 |
A' |
980 |
935 |
17.68 |
|
|
|
3 |
A' |
856 |
817 |
70.87 |
|
|
|
4 |
A' |
545 |
520 |
82.21 |
|
|
|
5 |
A' |
288 |
275 |
0.62 |
|
|
|
6 |
A" |
442 |
422 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2468.3 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 2355.5 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.133 |
|
|
|
2 |
O |
-0.005 |
|
|
|
3 |
N |
0.346 |
|
|
|
4 |
O |
-0.207 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.360 |
0.211 |
0.000 |
0.417 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.619 |
-0.311 |
0.000 |
y |
-0.311 |
-21.389 |
0.000 |
z |
0.000 |
0.000 |
-19.327 |
|
Traceless |
| x | y | z |
x |
-0.261 |
-0.311 |
0.000 |
y |
-0.311 |
-1.416 |
0.000 |
z |
0.000 |
0.000 |
1.677 |
|
Polar |
3z2-r2 | 3.354 |
x2-y2 | 0.770 |
xy | -0.311 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.264 |
0.529 |
0.000 |
y |
0.529 |
3.109 |
0.000 |
z |
0.000 |
0.000 |
1.287 |
<r2> (average value of r
2) Å
2
<r2> |
56.642 |
(<r2>)1/2 |
7.526 |