Vibrational Frequencies calculated at B2PLYP/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 |
1701 |
226.89 |
|
|
|
2 |
A' |
952 |
915 |
10.22 |
|
|
|
3 |
A' |
797 |
766 |
53.13 |
|
|
|
4 |
A' |
353 |
339 |
156.03 |
|
|
|
5 |
A' |
255 |
245 |
6.16 |
|
|
|
6 |
A" |
380 |
365 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2253.5 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 2165.6 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 B2PLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.189 |
|
|
|
2 |
O |
0.015 |
|
|
|
3 |
N |
0.321 |
|
|
|
4 |
O |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.790 |
-0.466 |
0.000 |
0.917 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.260 |
0.020 |
0.000 |
y |
0.020 |
-21.739 |
0.000 |
z |
0.000 |
0.000 |
-20.124 |
|
Traceless |
| x | y | z |
x |
-0.329 |
0.020 |
0.000 |
y |
0.020 |
-1.047 |
0.000 |
z |
0.000 |
0.000 |
1.376 |
|
Polar |
3z2-r2 | 2.751 |
x2-y2 | 0.479 |
xy | 0.020 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.164 |
0.677 |
0.000 |
y |
0.677 |
4.232 |
0.000 |
z |
0.000 |
0.000 |
2.244 |
<r2> (average value of r
2) Å
2
<r2> |
59.107 |
(<r2>)1/2 |
7.688 |