Vibrational Frequencies calculated at wB97X-D/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1111 |
1058 |
81.98 |
|
|
|
2 |
A' |
647 |
616 |
202.33 |
|
|
|
3 |
A' |
537 |
511 |
45.16 |
|
|
|
4 |
A' |
385 |
367 |
1.22 |
|
|
|
5 |
A" |
1255 |
1195 |
242.56 |
|
|
|
6 |
A" |
329 |
313 |
10.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2131.7 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2030.0 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.229 |
|
|
|
2 |
F |
-0.377 |
|
|
|
3 |
O |
-0.426 |
|
|
|
4 |
O |
-0.426 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.866 |
1.216 |
0.000 |
2.228 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.134 |
1.946 |
0.000 |
y |
1.946 |
-28.669 |
0.000 |
z |
0.000 |
0.000 |
-30.803 |
|
Traceless |
| x | y | z |
x |
1.602 |
1.946 |
0.000 |
y |
1.946 |
0.799 |
0.000 |
z |
0.000 |
0.000 |
-2.401 |
|
Polar |
3z2-r2 | -4.802 |
x2-y2 | 0.536 |
xy | 1.946 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.678 |
-0.931 |
0.000 |
y |
-0.931 |
3.477 |
0.000 |
z |
0.000 |
0.000 |
4.838 |
<r2> (average value of r
2) Å
2
<r2> |
73.106 |
(<r2>)1/2 |
8.550 |