Vibrational Frequencies calculated at B3LYP/cc-pVTZ
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 |
1610 |
1556 |
0.00 |
|
|
|
2 |
Ag |
1050 |
1014 |
0.00 |
|
|
|
3 |
Ag |
612 |
591 |
0.00 |
|
|
|
4 |
Au |
369 |
357 |
2.40 |
|
|
|
5 |
Bu |
1006 |
973 |
251.64 |
|
|
|
6 |
Bu |
423 |
409 |
10.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2534.8 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 2450.1 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.130 |
|
|
-0.058 |
2 |
N |
0.130 |
|
|
0.058 |
3 |
N |
0.130 |
|
|
0.057 |
4 |
F |
-0.130 |
|
|
-0.057 |
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 |
0.004 |
-0.002 |
0.000 |
0.004 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.558 |
-0.160 |
0.000 |
y |
-0.160 |
-21.635 |
0.000 |
z |
0.000 |
0.000 |
-19.490 |
|
Traceless |
| x | y | z |
x |
-0.996 |
-0.160 |
0.000 |
y |
-0.160 |
-1.111 |
0.000 |
z |
0.000 |
0.000 |
2.107 |
|
Polar |
3z2-r2 | 4.213 |
x2-y2 | 0.077 |
xy | -0.160 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.655 |
0.971 |
0.000 |
y |
0.971 |
4.027 |
0.000 |
z |
0.000 |
0.000 |
1.500 |
<r2> (average value of r
2) Å
2
<r2> |
67.574 |
(<r2>)1/2 |
8.220 |