Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVDZ
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' |
1881 |
1870 |
243.19 |
9.24 |
0.21 |
0.35 |
2 |
A' |
757 |
752 |
158.02 |
4.01 |
0.37 |
0.54 |
3 |
A' |
495 |
492 |
85.53 |
9.69 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1566.4 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 1556.9 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.342 |
|
|
|
2 |
N |
0.526 |
|
|
|
3 |
O |
-0.185 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.388 |
1.052 |
0.000 |
1.742 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.703 |
-0.348 |
0.000 |
y |
-0.348 |
-16.139 |
0.000 |
z |
0.000 |
0.000 |
-14.735 |
|
Traceless |
| x | y | z |
x |
-1.266 |
-0.348 |
0.000 |
y |
-0.348 |
-0.420 |
0.000 |
z |
0.000 |
0.000 |
1.687 |
|
Polar |
3z2-r2 | 3.373 |
x2-y2 | -0.564 |
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 |
3.528 |
0.746 |
0.000 |
y |
0.746 |
2.568 |
0.000 |
z |
0.000 |
0.000 |
1.717 |
<r2> (average value of r
2) Å
2
<r2> |
34.412 |
(<r2>)1/2 |
5.866 |