Vibrational Frequencies calculated at B3LYP/CEP-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' |
1890 |
1825 |
219.78 |
10.46 |
0.33 |
0.50 |
| 2 |
A' |
826 |
797 |
207.84 |
5.27 |
0.42 |
0.59 |
| 3 |
A' |
557 |
538 |
81.33 |
9.15 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 1636.0 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 1579.9 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/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.224 |
|
|
|
| 2 |
N |
0.106 |
|
|
|
| 3 |
O |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.984 |
0.795 |
0.000 |
1.265 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.493 |
-0.310 |
0.000 |
| y |
-0.310 |
-15.676 |
0.000 |
| z |
0.000 |
0.000 |
-14.221 |
|
| Traceless |
| | x | y | z |
| x |
-1.545 |
-0.310 |
0.000 |
| y |
-0.310 |
-0.319 |
0.000 |
| z |
0.000 |
0.000 |
1.864 |
|
| Polar |
| 3z2-r2 | 3.727 |
| x2-y2 | -0.817 |
| xy | -0.310 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.926 |
0.538 |
0.000 |
| y |
0.538 |
1.719 |
0.000 |
| z |
0.000 |
0.000 |
1.030 |
<r2> (average value of r
2) Å
2
| <r2> |
27.557 |
| (<r2>)1/2 |
5.250 |