Vibrational Frequencies calculated at wB97X-D/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1795 |
1710 |
588.64 |
|
|
|
2 |
A1 |
815 |
776 |
97.76 |
|
|
|
3 |
A1 |
569 |
542 |
0.00 |
|
|
|
4 |
E |
935 |
890 |
350.41 |
|
|
|
4 |
E |
935 |
890 |
350.55 |
|
|
|
5 |
E |
567 |
540 |
23.75 |
|
|
|
5 |
E |
567 |
540 |
23.72 |
|
|
|
6 |
E |
411 |
392 |
0.64 |
|
|
|
6 |
E |
411 |
392 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3501.9 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3334.8 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.458 |
|
|
|
2 |
O |
-0.037 |
|
|
|
3 |
F |
-0.140 |
|
|
|
4 |
F |
-0.140 |
|
|
|
5 |
F |
-0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.090 |
0.090 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.700 |
0.000 |
0.000 |
y |
0.000 |
-25.700 |
0.000 |
z |
0.000 |
0.000 |
-26.638 |
|
Traceless |
| x | y | z |
x |
0.469 |
0.000 |
0.000 |
y |
0.000 |
0.469 |
0.000 |
z |
0.000 |
0.000 |
-0.938 |
|
Polar |
3z2-r2 | -1.877 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.213 |
0.000 |
0.000 |
y |
0.000 |
3.212 |
0.001 |
z |
0.000 |
0.001 |
3.732 |
<r2> (average value of r
2) Å
2
<r2> |
79.986 |
(<r2>)1/2 |
8.944 |