Vibrational Frequencies calculated at mPW1PW91/aug-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' |
861 |
825 |
0.00 |
|
|
|
2 |
A2" |
704 |
675 |
92.01 |
|
|
|
3 |
E' |
1432 |
1372 |
430.75 |
|
|
|
3 |
E' |
1432 |
1372 |
430.78 |
|
|
|
4 |
E' |
458 |
439 |
12.34 |
|
|
|
4 |
E' |
458 |
439 |
12.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2671.7 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 2560.3 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
1.071 |
|
|
|
2 |
F |
-0.357 |
|
|
|
3 |
F |
-0.357 |
|
|
|
4 |
F |
-0.357 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.874 |
0.000 |
0.000 |
y |
0.000 |
-21.874 |
0.000 |
z |
0.000 |
0.000 |
-18.115 |
|
Traceless |
| x | y | z |
x |
-1.880 |
0.000 |
0.000 |
y |
0.000 |
-1.880 |
0.000 |
z |
0.000 |
0.000 |
3.759 |
|
Polar |
3z2-r2 | 7.518 |
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 |
2.529 |
0.000 |
0.000 |
y |
0.000 |
2.529 |
0.000 |
z |
0.000 |
0.000 |
1.920 |
<r2> (average value of r
2) Å
2
<r2> |
60.153 |
(<r2>)1/2 |
7.756 |