Vibrational Frequencies calculated at B3LYPultrafine/TZVP
| 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' |
1954 |
1883 |
275.26 |
10.34 |
0.23 |
0.38 |
| 2 |
A' |
784 |
756 |
183.89 |
3.74 |
0.45 |
0.62 |
| 3 |
A' |
515 |
496 |
125.47 |
10.42 |
0.43 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1626.6 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1567.1 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 B3LYPultrafine/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.277 |
|
|
|
| 2 |
N |
0.215 |
|
|
|
| 3 |
O |
0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.421 |
1.157 |
0.000 |
1.832 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.925 |
-0.484 |
0.000 |
| y |
-0.484 |
-16.051 |
0.000 |
| z |
0.000 |
0.000 |
-14.399 |
|
| Traceless |
| | x | y | z |
| x |
-1.700 |
-0.484 |
0.000 |
| y |
-0.484 |
-0.390 |
0.000 |
| z |
0.000 |
0.000 |
2.089 |
|
| Polar |
| 3z2-r2 | 4.179 |
| x2-y2 | -0.873 |
| xy | -0.484 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.991 |
0.692 |
0.000 |
| y |
0.692 |
1.952 |
0.000 |
| z |
0.000 |
0.000 |
1.178 |
<r2> (average value of r
2) Å
2
| <r2> |
33.600 |
| (<r2>)1/2 |
5.797 |