Vibrational Frequencies calculated at HSEh1PBE/3-21G
| 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' |
1585 |
1527 |
120.36 |
7.26 |
0.28 |
0.43 |
| 2 |
A' |
896 |
863 |
152.88 |
5.98 |
0.31 |
0.48 |
| 3 |
A' |
578 |
556 |
14.25 |
5.34 |
0.54 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 1529.0 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 1472.9 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.207 |
|
|
|
| 2 |
N |
0.411 |
|
|
|
| 3 |
O |
-0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.602 |
0.610 |
0.000 |
0.857 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.606 |
-0.116 |
0.000 |
| y |
-0.116 |
-15.387 |
0.000 |
| z |
0.000 |
0.000 |
-13.813 |
|
| Traceless |
| | x | y | z |
| x |
-2.006 |
-0.116 |
0.000 |
| y |
-0.116 |
-0.177 |
0.000 |
| z |
0.000 |
0.000 |
2.183 |
|
| Polar |
| 3z2-r2 | 4.366 |
| x2-y2 | -1.220 |
| xy | -0.116 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.443 |
0.499 |
0.000 |
| y |
0.499 |
1.194 |
0.000 |
| z |
0.000 |
0.000 |
0.595 |
<r2> (average value of r
2) Å
2
| <r2> |
33.638 |
| (<r2>)1/2 |
5.800 |