Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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 |
3982 |
3843 |
0.00 |
|
|
|
2 |
Ag |
790 |
763 |
0.00 |
|
|
|
3 |
Ag |
250 |
241 |
0.00 |
|
|
|
4 |
Au |
494 |
476 |
270.80 |
|
|
|
5 |
Bu |
4021 |
3881 |
247.36 |
|
|
|
6 |
Bu |
152 |
147 |
551.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4844.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4674.9 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.328 |
|
|
|
2 |
F |
-0.328 |
|
|
|
3 |
H |
0.328 |
|
|
|
4 |
F |
-0.328 |
|
|
|
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 |
-8.456 |
-1.195 |
0.000 |
y |
-1.195 |
-14.508 |
0.000 |
z |
0.000 |
0.000 |
-10.766 |
|
Traceless |
| x | y | z |
x |
4.181 |
-1.195 |
0.000 |
y |
-1.195 |
-4.897 |
0.000 |
z |
0.000 |
0.000 |
0.716 |
|
Polar |
3z2-r2 | 1.433 |
x2-y2 | 6.052 |
xy | -1.195 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.280 |
0.092 |
0.000 |
y |
0.092 |
1.529 |
0.000 |
z |
0.000 |
0.000 |
0.892 |
<r2> (average value of r
2) Å
2
<r2> |
37.168 |
(<r2>)1/2 |
6.097 |