Vibrational Frequencies calculated at B3PW91/aug-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' |
1770 |
1709 |
215.02 |
|
|
|
2 |
A' |
942 |
909 |
17.90 |
|
|
|
3 |
A' |
823 |
794 |
102.38 |
|
|
|
4 |
A' |
392 |
379 |
61.58 |
|
|
|
5 |
A' |
200 |
193 |
13.50 |
|
|
|
6 |
A" |
461 |
445 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2294.7 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 2214.7 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.223 |
|
|
|
2 |
O |
0.073 |
|
|
|
3 |
N |
0.402 |
|
|
|
4 |
O |
-0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.605 |
0.154 |
0.000 |
0.624 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.389 |
-0.266 |
0.000 |
y |
-0.266 |
-21.729 |
0.000 |
z |
0.000 |
0.000 |
-19.751 |
|
Traceless |
| x | y | z |
x |
-0.649 |
-0.266 |
0.000 |
y |
-0.266 |
-1.159 |
0.000 |
z |
0.000 |
0.000 |
1.807 |
|
Polar |
3z2-r2 | 3.615 |
x2-y2 | 0.340 |
xy | -0.266 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.380 |
0.664 |
0.000 |
y |
0.664 |
3.947 |
0.000 |
z |
0.000 |
0.000 |
2.182 |
<r2> (average value of r
2) Å
2
<r2> |
58.177 |
(<r2>)1/2 |
7.627 |