Vibrational Frequencies calculated at LSDA/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1403 |
1386 |
186.86 |
|
|
|
| 2 |
A1 |
853 |
843 |
217.22 |
|
|
|
| 3 |
A1 |
596 |
589 |
52.62 |
|
|
|
| 4 |
B1 |
759 |
750 |
11.62 |
|
|
|
| 5 |
B2 |
1939 |
1916 |
425.95 |
|
|
|
| 6 |
B2 |
567 |
560 |
5.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3058.7 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 3021.1 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 LSDA/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.434 |
|
|
|
| 2 |
F |
-0.196 |
|
|
|
| 3 |
O |
-0.119 |
|
|
|
| 4 |
O |
-0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-0.547 |
0.547 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.187 |
0.000 |
0.000 |
| y |
0.000 |
-22.400 |
0.000 |
| z |
0.000 |
0.000 |
-21.884 |
|
| Traceless |
| | x | y | z |
| x |
2.955 |
0.000 |
0.000 |
| y |
0.000 |
-1.865 |
0.000 |
| z |
0.000 |
0.000 |
-1.090 |
|
| Polar |
| 3z2-r2 | -2.181 |
| x2-y2 | 3.213 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.076 |
0.000 |
0.000 |
| y |
0.000 |
3.404 |
0.000 |
| z |
0.000 |
0.000 |
2.800 |
<r2> (average value of r
2) Å
2
| <r2> |
53.629 |
| (<r2>)1/2 |
7.323 |