Vibrational Frequencies calculated at B3LYPultrafine/Def2TZVPP
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' |
1944 |
1944 |
256.33 |
10.14 |
0.21 |
0.35 |
2 |
A' |
790 |
790 |
181.31 |
3.31 |
0.46 |
0.63 |
3 |
A' |
527 |
527 |
130.68 |
9.80 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 1630.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1630.3 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 B3LYPultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.246 |
|
|
|
2 |
N |
0.256 |
|
|
|
3 |
O |
-0.011 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.316 |
1.038 |
0.000 |
1.676 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.646 |
-0.410 |
0.000 |
y |
-0.410 |
-15.912 |
0.000 |
z |
0.000 |
0.000 |
-14.396 |
|
Traceless |
| x | y | z |
x |
-1.491 |
-0.410 |
0.000 |
y |
-0.410 |
-0.391 |
0.000 |
z |
0.000 |
0.000 |
1.883 |
|
Polar |
3z2-r2 | 3.765 |
x2-y2 | -0.733 |
xy | -0.410 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.012 |
0.649 |
0.000 |
y |
0.649 |
2.032 |
0.000 |
z |
0.000 |
0.000 |
1.316 |
<r2> (average value of r
2) Å
2
<r2> |
33.198 |
(<r2>)1/2 |
5.762 |