Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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 |
1634 |
1573 |
24.81 |
|
|
|
2 |
A1 |
914 |
879 |
94.46 |
|
|
|
3 |
A1 |
337 |
325 |
0.35 |
|
|
|
4 |
A2 |
570 |
548 |
0.00 |
|
|
|
5 |
B2 |
952 |
916 |
76.64 |
|
|
|
6 |
B2 |
749 |
721 |
119.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2577.8 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2481.4 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.114 |
|
|
|
2 |
N |
0.114 |
|
|
|
3 |
N |
0.114 |
|
|
|
4 |
F |
-0.114 |
|
|
|
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 |
0.123 |
0.123 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.653 |
0.000 |
0.000 |
y |
0.000 |
-21.915 |
0.000 |
z |
0.000 |
0.000 |
-21.594 |
|
Traceless |
| x | y | z |
x |
2.101 |
0.000 |
0.000 |
y |
0.000 |
-1.291 |
0.000 |
z |
0.000 |
0.000 |
-0.810 |
|
Polar |
3z2-r2 | -1.620 |
x2-y2 | 2.261 |
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 |
1.780 |
0.000 |
0.000 |
y |
0.000 |
3.950 |
0.000 |
z |
0.000 |
0.000 |
2.945 |
<r2> (average value of r
2) Å
2
<r2> |
56.404 |
(<r2>)1/2 |
7.510 |