Vibrational Frequencies calculated at B1B95/3-21G*
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 |
921 |
880 |
74.99 |
6.53 |
0.28 |
0.43 |
2 |
A1 |
353 |
337 |
11.63 |
1.01 |
0.72 |
0.83 |
3 |
B2 |
941 |
899 |
107.14 |
5.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1107.9 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 1058.0 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.614 |
|
|
|
2 |
F |
-0.307 |
|
|
|
3 |
F |
-0.307 |
|
|
|
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 |
1.043 |
1.043 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.266 |
0.000 |
0.000 |
y |
0.000 |
-23.094 |
0.000 |
z |
0.000 |
0.000 |
-21.626 |
|
Traceless |
| x | y | z |
x |
1.094 |
0.000 |
0.000 |
y |
0.000 |
-1.648 |
0.000 |
z |
0.000 |
0.000 |
0.553 |
|
Polar |
3z2-r2 | 1.107 |
x2-y2 | 1.828 |
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 |
1.973 |
0.000 |
0.000 |
y |
0.000 |
2.775 |
0.000 |
z |
0.000 |
0.000 |
2.155 |
<r2> (average value of r
2) Å
2
<r2> |
48.926 |
(<r2>)1/2 |
6.995 |