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' |
1818 |
1746 |
207.39 |
|
|
|
| 2 |
A' |
954 |
916 |
6.89 |
|
|
|
| 3 |
A' |
823 |
790 |
106.56 |
|
|
|
| 4 |
A' |
434 |
417 |
66.15 |
|
|
|
| 5 |
A' |
240 |
230 |
5.62 |
|
|
|
| 6 |
A" |
458 |
440 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2363.8 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 2270.2 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 |
F |
-0.135 |
|
|
|
| 2 |
O |
0.007 |
|
|
|
| 3 |
N |
0.276 |
|
|
|
| 4 |
O |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.605 |
0.140 |
0.000 |
0.621 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.274 |
-0.348 |
0.000 |
| y |
-0.348 |
-21.837 |
0.000 |
| z |
0.000 |
0.000 |
-19.444 |
|
| Traceless |
| | x | y | z |
| x |
-0.633 |
-0.348 |
0.000 |
| y |
-0.348 |
-1.478 |
0.000 |
| z |
0.000 |
0.000 |
2.111 |
|
| Polar |
| 3z2-r2 | 4.222 |
| x2-y2 | 0.563 |
| xy | -0.348 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.406 |
0.564 |
0.000 |
| y |
0.564 |
3.074 |
0.000 |
| z |
0.000 |
0.000 |
1.111 |
<r2> (average value of r
2) Å
2
| <r2> |
57.510 |
| (<r2>)1/2 |
7.584 |