Vibrational Frequencies calculated at B3LYP/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 |
A1 |
1063 |
1021 |
39.92 |
10.07 |
0.00 |
0.00 |
2 |
A1 |
644 |
619 |
2.75 |
3.79 |
0.24 |
0.38 |
3 |
E |
930 |
894 |
208.20 |
4.07 |
0.75 |
0.86 |
3 |
E |
930 |
894 |
208.19 |
4.07 |
0.75 |
0.86 |
4 |
E |
482 |
463 |
0.52 |
1.86 |
0.75 |
0.86 |
4 |
E |
482 |
463 |
0.52 |
1.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2265.4 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 2176.6 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.605 |
|
|
|
2 |
F |
-0.202 |
|
|
|
3 |
F |
-0.202 |
|
|
|
4 |
F |
-0.202 |
|
|
|
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 |
0.095 |
0.095 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.569 |
0.000 |
0.000 |
y |
0.000 |
-19.569 |
0.000 |
z |
0.000 |
0.000 |
-19.508 |
|
Traceless |
| x | y | z |
x |
-0.031 |
0.000 |
0.000 |
y |
0.000 |
-0.031 |
0.000 |
z |
0.000 |
0.000 |
0.061 |
|
Polar |
3z2-r2 | 0.122 |
x2-y2 | 0.000 |
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 |
2.313 |
0.000 |
0.000 |
y |
0.000 |
2.313 |
0.000 |
z |
0.000 |
0.000 |
1.351 |
<r2> (average value of r
2) Å
2
<r2> |
55.856 |
(<r2>)1/2 |
7.474 |