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 |
Ag |
1559 |
1540 |
0.00 |
|
|
|
2 |
Ag |
1071 |
1058 |
0.00 |
|
|
|
3 |
Ag |
623 |
615 |
0.00 |
|
|
|
4 |
Au |
367 |
362 |
1.70 |
|
|
|
5 |
Bu |
1042 |
1029 |
241.47 |
|
|
|
6 |
Bu |
424 |
419 |
12.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2543.2 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 2511.9 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 LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.129 |
|
|
|
2 |
N |
0.129 |
|
|
|
3 |
N |
0.129 |
|
|
|
4 |
F |
-0.129 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.814 |
-0.009 |
0.000 |
y |
-0.009 |
-21.335 |
0.000 |
z |
0.000 |
0.000 |
-19.520 |
|
Traceless |
| x | y | z |
x |
-1.387 |
-0.009 |
0.000 |
y |
-0.009 |
-0.668 |
0.000 |
z |
0.000 |
0.000 |
2.055 |
|
Polar |
3z2-r2 | 4.109 |
x2-y2 | -0.479 |
xy | -0.009 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.442 |
0.985 |
0.000 |
y |
0.985 |
3.648 |
0.000 |
z |
0.000 |
0.000 |
1.203 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |