Vibrational Frequencies calculated at B1B95/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 |
A1 |
1805 |
1729 |
548.39 |
|
|
|
2 |
A1 |
799 |
765 |
95.33 |
|
|
|
3 |
A1 |
564 |
540 |
0.00 |
|
|
|
4 |
E |
907 |
869 |
315.43 |
|
|
|
4 |
E |
907 |
869 |
315.10 |
|
|
|
5 |
E |
550 |
527 |
32.45 |
|
|
|
5 |
E |
550 |
527 |
32.47 |
|
|
|
6 |
E |
406 |
389 |
0.85 |
|
|
|
6 |
E |
406 |
389 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3447.2 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 3302.1 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.495 |
|
|
|
2 |
O |
-0.451 |
|
|
|
3 |
F |
-0.348 |
|
|
|
4 |
F |
-0.348 |
|
|
|
5 |
F |
-0.348 |
|
|
|
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 |
-0.013 |
0.013 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.432 |
0.000 |
0.000 |
y |
0.000 |
3.432 |
0.000 |
z |
0.000 |
0.000 |
3.859 |
<r2> (average value of r
2) Å
2
<r2> |
79.569 |
(<r2>)1/2 |
8.920 |