Vibrational Frequencies calculated at PBE1PBE/aug-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 |
997 |
959 |
12.68 |
80.13 |
0.20 |
0.34 |
2 |
A1 |
459 |
441 |
14.88 |
3.70 |
0.63 |
0.77 |
3 |
B2 |
1142 |
1098 |
108.36 |
11.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1298.9 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 1248.9 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 PBE1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.113 |
|
|
|
2 |
O |
-0.556 |
|
|
|
3 |
O |
-0.556 |
|
|
|
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 |
1.910 |
1.910 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.758 |
0.000 |
0.000 |
y |
0.000 |
-26.385 |
0.000 |
z |
0.000 |
0.000 |
-22.231 |
|
Traceless |
| x | y | z |
x |
2.550 |
0.000 |
0.000 |
y |
0.000 |
-4.390 |
0.000 |
z |
0.000 |
0.000 |
1.840 |
|
Polar |
3z2-r2 | 3.680 |
x2-y2 | 4.627 |
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 |
2.600 |
0.000 |
0.000 |
y |
0.000 |
5.930 |
0.000 |
z |
0.000 |
0.000 |
3.222 |
<r2> (average value of r
2) Å
2
<r2> |
45.098 |
(<r2>)1/2 |
6.715 |