Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ
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' |
1947 |
1889 |
259.65 |
8.74 |
0.20 |
0.34 |
2 |
A' |
778 |
755 |
182.87 |
3.65 |
0.40 |
0.57 |
3 |
A' |
519 |
503 |
124.67 |
10.57 |
0.35 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1621.8 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 1573.8 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.383 |
|
|
|
2 |
N |
0.576 |
|
|
|
3 |
O |
-0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.355 |
1.103 |
0.000 |
1.747 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.790 |
-0.425 |
0.000 |
y |
-0.425 |
-16.129 |
0.000 |
z |
0.000 |
0.000 |
-14.627 |
|
Traceless |
| x | y | z |
x |
-1.412 |
-0.425 |
0.000 |
y |
-0.425 |
-0.421 |
0.000 |
z |
0.000 |
0.000 |
1.833 |
|
Polar |
3z2-r2 | 3.665 |
x2-y2 | -0.661 |
xy | -0.425 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.351 |
0.673 |
0.000 |
y |
0.673 |
2.416 |
0.000 |
z |
0.000 |
0.000 |
1.647 |
<r2> (average value of r
2) Å
2
<r2> |
33.595 |
(<r2>)1/2 |
5.796 |