Vibrational Frequencies calculated at B1B95/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' |
1992 |
1906 |
269.57 |
9.94 |
0.24 |
0.39 |
| 2 |
A' |
808 |
774 |
197.77 |
3.56 |
0.46 |
0.63 |
| 3 |
A' |
537 |
514 |
149.60 |
10.56 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1668.5 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1596.6 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 B1B95/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.267 |
|
|
|
| 2 |
N |
0.223 |
|
|
|
| 3 |
O |
0.044 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.287 |
1.048 |
0.000 |
1.660 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.769 |
-0.441 |
0.000 |
| y |
-0.441 |
-15.925 |
0.000 |
| z |
0.000 |
0.000 |
-14.260 |
|
| Traceless |
| | x | y | z |
| x |
-1.676 |
-0.441 |
0.000 |
| y |
-0.441 |
-0.410 |
0.000 |
| z |
0.000 |
0.000 |
2.086 |
|
| Polar |
| 3z2-r2 | 4.173 |
| x2-y2 | -0.844 |
| xy | -0.441 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.913 |
0.609 |
0.000 |
| y |
0.609 |
1.854 |
0.000 |
| z |
0.000 |
0.000 |
1.163 |
<r2> (average value of r
2) Å
2
| <r2> |
32.738 |
| (<r2>)1/2 |
5.722 |