Vibrational Frequencies calculated at mPW1PW91/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1951 |
1857 |
193.40 |
8.84 |
0.25 |
0.40 |
2 |
A' |
874 |
831 |
200.19 |
4.19 |
0.36 |
0.53 |
3 |
A' |
597 |
568 |
78.73 |
7.11 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1711.2 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1628.2 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.271 |
|
|
|
2 |
N |
0.388 |
|
|
|
3 |
O |
-0.117 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.692 |
0.580 |
0.000 |
0.903 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.092 |
-0.171 |
0.000 |
y |
-0.171 |
-15.406 |
0.000 |
z |
0.000 |
0.000 |
-13.981 |
|
Traceless |
| x | y | z |
x |
-1.399 |
-0.171 |
0.000 |
y |
-0.171 |
-0.369 |
0.000 |
z |
0.000 |
0.000 |
1.767 |
|
Polar |
3z2-r2 | 3.535 |
x2-y2 | -0.687 |
xy | -0.171 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.634 |
0.419 |
0.000 |
y |
0.419 |
1.542 |
0.000 |
z |
0.000 |
0.000 |
1.035 |
<r2> (average value of r
2) Å
2
<r2> |
31.943 |
(<r2>)1/2 |
5.652 |