Vibrational Frequencies calculated at PBE1PBE/cc-pVTZ
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' |
1811 |
1740 |
202.34 |
|
|
|
2 |
A' |
975 |
937 |
20.60 |
|
|
|
3 |
A' |
855 |
822 |
84.33 |
|
|
|
4 |
A' |
496 |
477 |
90.49 |
|
|
|
5 |
A' |
272 |
261 |
1.29 |
|
|
|
6 |
A" |
449 |
432 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2429.0 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 2334.2 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 PBE1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.112 |
|
|
|
2 |
O |
0.030 |
|
|
|
3 |
N |
0.187 |
|
|
|
4 |
O |
-0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.495 |
0.165 |
0.000 |
0.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.048 |
-0.288 |
0.000 |
y |
-0.288 |
-21.574 |
0.000 |
z |
0.000 |
0.000 |
-19.495 |
|
Traceless |
| x | y | z |
x |
-0.513 |
-0.288 |
0.000 |
y |
-0.288 |
-1.303 |
0.000 |
z |
0.000 |
0.000 |
1.816 |
|
Polar |
3z2-r2 | 3.631 |
x2-y2 | 0.526 |
xy | -0.288 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.549 |
0.568 |
0.000 |
y |
0.568 |
3.345 |
0.000 |
z |
0.000 |
0.000 |
1.461 |
<r2> (average value of r
2) Å
2
<r2> |
56.978 |
(<r2>)1/2 |
7.548 |