Vibrational Frequencies calculated at HSEh1PBE/STO-3G
| 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' |
1686 |
1489 |
27.28 |
4.22 |
0.27 |
0.42 |
| 2 |
A' |
1179 |
1042 |
66.64 |
3.84 |
0.26 |
0.41 |
| 3 |
A' |
643 |
568 |
3.44 |
2.44 |
0.60 |
0.75 |
Unscaled Zero Point Vibrational Energy (zpe) 1754.2 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 1549.2 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.020 |
|
|
|
| 2 |
N |
0.081 |
|
|
|
| 3 |
O |
-0.061 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.197 |
-0.345 |
0.000 |
0.397 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.306 |
0.303 |
0.000 |
| y |
0.303 |
-14.185 |
0.000 |
| z |
0.000 |
0.000 |
-12.434 |
|
| Traceless |
| | x | y | z |
| x |
-0.996 |
0.303 |
0.000 |
| y |
0.303 |
-0.814 |
0.000 |
| z |
0.000 |
0.000 |
1.811 |
|
| Polar |
| 3z2-r2 | 3.622 |
| x2-y2 | -0.121 |
| xy | 0.303 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.768 |
0.212 |
0.000 |
| y |
0.212 |
0.622 |
0.000 |
| z |
0.000 |
0.000 |
0.376 |
<r2> (average value of r
2) Å
2
| <r2> |
31.942 |
| (<r2>)1/2 |
5.652 |