Vibrational Frequencies calculated at PBEPBEultrafine/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' |
1885 |
1864 |
252.20 |
10.79 |
0.24 |
0.38 |
| 2 |
A' |
762 |
754 |
155.25 |
4.09 |
0.41 |
0.58 |
| 3 |
A' |
492 |
486 |
82.40 |
9.65 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1569.7 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1551.8 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 PBEPBEultrafine/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.253 |
|
|
|
| 2 |
N |
0.159 |
|
|
|
| 3 |
O |
0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.433 |
1.077 |
0.000 |
1.793 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.790 |
-0.394 |
0.000 |
| y |
-0.394 |
-16.016 |
0.000 |
| z |
0.000 |
0.000 |
-14.466 |
|
| Traceless |
| | x | y | z |
| x |
-1.549 |
-0.394 |
0.000 |
| y |
-0.394 |
-0.387 |
0.000 |
| z |
0.000 |
0.000 |
1.937 |
|
| Polar |
| 3z2-r2 | 3.873 |
| x2-y2 | -0.775 |
| xy | -0.394 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.121 |
0.767 |
0.000 |
| y |
0.767 |
2.059 |
0.000 |
| z |
0.000 |
0.000 |
1.201 |
<r2> (average value of r
2) Å
2
| <r2> |
34.423 |
| (<r2>)1/2 |
5.867 |