Vibrational Frequencies calculated at B3LYP/STO-3G
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 |
877 |
783 |
10.26 |
|
|
|
2 |
A1 |
413 |
369 |
16.76 |
|
|
|
3 |
E |
847 |
755 |
49.54 |
|
|
|
3 |
E |
847 |
755 |
49.55 |
|
|
|
4 |
E |
309 |
276 |
3.09 |
|
|
|
4 |
E |
309 |
276 |
3.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1801.1 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1607.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.640 |
|
|
|
2 |
F |
-0.213 |
|
|
|
3 |
F |
-0.213 |
|
|
|
4 |
F |
-0.213 |
|
|
|
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 |
1.073 |
1.073 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.073 |
0.000 |
0.000 |
y |
0.000 |
-24.073 |
0.000 |
z |
0.000 |
0.000 |
-23.004 |
|
Traceless |
| x | y | z |
x |
-0.534 |
0.000 |
0.000 |
y |
0.000 |
-0.534 |
0.000 |
z |
0.000 |
0.000 |
1.068 |
|
Polar |
3z2-r2 | 2.137 |
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 |
1.944 |
0.000 |
0.000 |
y |
0.000 |
1.944 |
0.000 |
z |
0.000 |
0.000 |
1.047 |
<r2> (average value of r
2) Å
2
<r2> |
76.332 |
(<r2>)1/2 |
8.737 |