Vibrational Frequencies calculated at B3PW91/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' |
1970 |
1899 |
268.03 |
10.21 |
0.24 |
0.38 |
| 2 |
A' |
803 |
774 |
191.17 |
3.60 |
0.45 |
0.63 |
| 3 |
A' |
530 |
511 |
133.02 |
10.22 |
0.43 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1651.0 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 1592.0 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 B3PW91/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.264 |
|
|
|
| 2 |
N |
0.213 |
|
|
|
| 3 |
O |
0.051 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.320 |
1.050 |
0.000 |
1.686 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.772 |
-0.431 |
0.000 |
| y |
-0.431 |
-15.941 |
0.000 |
| z |
0.000 |
0.000 |
-14.288 |
|
| Traceless |
| | x | y | z |
| x |
-1.658 |
-0.431 |
0.000 |
| y |
-0.431 |
-0.410 |
0.000 |
| z |
0.000 |
0.000 |
2.069 |
|
| Polar |
| 3z2-r2 | 4.137 |
| x2-y2 | -0.832 |
| xy | -0.431 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.957 |
0.644 |
0.000 |
| y |
0.644 |
1.893 |
0.000 |
| z |
0.000 |
0.000 |
1.170 |
<r2> (average value of r
2) Å
2
| <r2> |
33.108 |
| (<r2>)1/2 |
5.754 |