Vibrational Frequencies calculated at B2PLYP/STO-3G
| 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' |
1526 |
1526 |
21.06 |
2.89 |
0.25 |
0.39 |
| 2 |
A' |
1158 |
1158 |
67.27 |
3.72 |
0.26 |
0.41 |
| 3 |
A' |
625 |
625 |
3.47 |
2.57 |
0.60 |
0.75 |
Unscaled Zero Point Vibrational Energy (zpe) 1654.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1654.9 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 B2PLYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.032 |
|
|
|
| 2 |
N |
0.087 |
|
|
|
| 3 |
O |
-0.055 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.124 |
-0.312 |
0.000 |
0.336 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.295 |
0.263 |
-0.001 |
| y |
0.263 |
-14.207 |
-0.001 |
| z |
-0.001 |
-0.001 |
-12.422 |
|
| Traceless |
| | x | y | z |
| x |
-0.981 |
0.263 |
-0.001 |
| y |
0.263 |
-0.848 |
-0.001 |
| z |
-0.001 |
-0.001 |
1.829 |
|
| Polar |
| 3z2-r2 | 3.658 |
| x2-y2 | -0.088 |
| xy | 0.263 |
| xz | -0.001 |
| yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.805 |
0.218 |
0.000 |
| y |
0.218 |
0.624 |
-0.000 |
| z |
0.000 |
-0.000 |
0.386 |
<r2> (average value of r
2) Å
2
| <r2> |
32.269 |
| (<r2>)1/2 |
5.681 |