Vibrational Frequencies calculated at B3LYPultrafine/cc-pVDZ
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 |
837 |
812 |
94.32 |
7.10 |
0.23 |
0.38 |
2 |
A1 |
330 |
320 |
8.80 |
1.20 |
0.69 |
0.81 |
3 |
B2 |
832 |
807 |
141.76 |
6.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 999.5 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 969.5 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 B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.601 |
|
|
|
2 |
F |
-0.301 |
|
|
|
3 |
F |
-0.301 |
|
|
|
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 |
1.457 |
1.457 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.675 |
0.000 |
0.000 |
y |
0.000 |
-23.685 |
0.000 |
z |
0.000 |
0.000 |
-21.604 |
|
Traceless |
| x | y | z |
x |
0.969 |
0.000 |
0.000 |
y |
0.000 |
-2.046 |
0.000 |
z |
0.000 |
0.000 |
1.076 |
|
Polar |
3z2-r2 | 2.153 |
x2-y2 | 2.010 |
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 |
2.194 |
0.000 |
0.000 |
y |
0.000 |
3.170 |
0.000 |
z |
0.000 |
0.000 |
2.635 |
<r2> (average value of r
2) Å
2
<r2> |
51.132 |
(<r2>)1/2 |
7.151 |