Vibrational Frequencies calculated at BLYP/6-31G*
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 |
1736 |
1722 |
394.39 |
|
|
|
2 |
A1 |
715 |
709 |
61.85 |
|
|
|
3 |
A1 |
488 |
484 |
0.01 |
|
|
|
4 |
E |
865 |
858 |
270.31 |
|
|
|
4 |
E |
865 |
858 |
270.30 |
|
|
|
5 |
E |
488 |
484 |
21.24 |
|
|
|
5 |
E |
488 |
484 |
21.24 |
|
|
|
6 |
E |
358 |
355 |
0.10 |
|
|
|
6 |
E |
358 |
355 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3180.1 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 3154.3 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.754 |
|
|
|
2 |
O |
-0.202 |
|
|
|
3 |
F |
-0.184 |
|
|
|
4 |
F |
-0.184 |
|
|
|
5 |
F |
-0.184 |
|
|
|
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 |
0.146 |
0.146 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.624 |
0.000 |
0.000 |
y |
0.000 |
-24.624 |
0.000 |
z |
0.000 |
0.000 |
-25.406 |
|
Traceless |
| x | y | z |
x |
0.391 |
0.000 |
0.000 |
y |
0.000 |
0.391 |
0.000 |
z |
0.000 |
0.000 |
-0.782 |
|
Polar |
3z2-r2 | -1.565 |
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 |
2.785 |
0.000 |
0.000 |
y |
0.000 |
2.785 |
0.000 |
z |
0.000 |
0.000 |
3.255 |
<r2> (average value of r
2) Å
2
<r2> |
83.752 |
(<r2>)1/2 |
9.152 |