Vibrational Frequencies calculated at HF/6-31G*
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 |
1968 |
1768 |
0.00 |
|
|
|
2 |
Ag |
1282 |
1152 |
0.00 |
|
|
|
3 |
Ag |
710 |
638 |
0.00 |
|
|
|
4 |
Au |
431 |
387 |
4.55 |
|
|
|
5 |
Bu |
1219 |
1095 |
274.85 |
|
|
|
6 |
Bu |
486 |
437 |
12.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3048.0 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 2738.6 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 HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.272 |
|
|
|
2 |
N |
0.272 |
|
|
|
3 |
N |
0.272 |
|
|
|
4 |
F |
-0.272 |
|
|
|
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 |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
0.000 |
0.000 |
0.000 |
0.000 |
ESP |
0.005 |
-0.001 |
0.000 |
0.005 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.285 |
-0.109 |
0.000 |
y |
-0.109 |
-21.743 |
0.000 |
z |
0.000 |
0.000 |
-19.208 |
|
Traceless |
| x | y | z |
x |
-0.809 |
-0.109 |
0.000 |
y |
-0.109 |
-1.496 |
0.000 |
z |
0.000 |
0.000 |
2.305 |
|
Polar |
3z2-r2 | 4.610 |
x2-y2 | 0.458 |
xy | -0.109 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.441 |
0.918 |
0.000 |
y |
0.918 |
3.325 |
0.000 |
z |
0.000 |
0.000 |
1.258 |
<r2> (average value of r
2) Å
2
<r2> |
64.897 |
(<r2>)1/2 |
8.056 |