Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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 |
1245 |
1190 |
494.53 |
0.44 |
0.47 |
0.64 |
2 |
A1 |
697 |
666 |
39.31 |
4.52 |
0.06 |
0.11 |
3 |
A1 |
425 |
406 |
6.54 |
1.32 |
0.43 |
0.60 |
4 |
B1 |
600 |
574 |
50.57 |
0.80 |
0.75 |
0.86 |
5 |
B2 |
1443 |
1379 |
326.99 |
0.16 |
0.75 |
0.86 |
6 |
B2 |
342 |
326 |
2.55 |
1.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2375.2 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2270.7 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.373 |
|
|
|
2 |
Cl |
-0.071 |
|
|
|
3 |
F |
-0.151 |
|
|
|
4 |
F |
-0.151 |
|
|
|
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 |
0.134 |
0.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.892 |
0.000 |
0.000 |
y |
0.000 |
-29.492 |
0.000 |
z |
0.000 |
0.000 |
-28.245 |
|
Traceless |
| x | y | z |
x |
2.976 |
0.000 |
0.000 |
y |
0.000 |
-2.424 |
0.000 |
z |
0.000 |
0.000 |
-0.553 |
|
Polar |
3z2-r2 | -1.105 |
x2-y2 | 3.600 |
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 |
2.745 |
0.000 |
0.000 |
y |
0.000 |
3.379 |
0.000 |
z |
0.000 |
0.000 |
4.560 |
<r2> (average value of r
2) Å
2
<r2> |
92.397 |
(<r2>)1/2 |
9.612 |