Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
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 |
958 |
949 |
32.68 |
10.19 |
0.00 |
0.01 |
2 |
A1 |
501 |
496 |
4.08 |
4.28 |
0.33 |
0.50 |
3 |
E |
863 |
855 |
140.11 |
3.63 |
0.75 |
0.86 |
3 |
E |
863 |
855 |
140.11 |
3.63 |
0.75 |
0.86 |
4 |
E |
365 |
361 |
0.03 |
2.59 |
0.75 |
0.86 |
4 |
E |
365 |
361 |
0.03 |
2.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1957.0 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1939.2 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 PBEPBEultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.371 |
|
|
|
2 |
F |
-0.124 |
|
|
|
3 |
F |
-0.124 |
|
|
|
4 |
F |
-0.124 |
|
|
|
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 |
0.184 |
0.184 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.554 |
0.000 |
0.000 |
y |
0.000 |
-19.554 |
0.000 |
z |
0.000 |
0.000 |
-19.211 |
|
Traceless |
| x | y | z |
x |
-0.171 |
0.000 |
0.000 |
y |
0.000 |
-0.171 |
0.000 |
z |
0.000 |
0.000 |
0.343 |
|
Polar |
3z2-r2 | 0.686 |
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 |
2.248 |
0.000 |
0.000 |
y |
0.000 |
2.248 |
0.000 |
z |
0.000 |
0.000 |
0.899 |
<r2> (average value of r
2) Å
2
<r2> |
61.509 |
(<r2>)1/2 |
7.843 |