Vibrational Frequencies calculated at PBEPBE/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 |
A |
3614 |
3591 |
63.90 |
|
|
|
2 |
A |
1124 |
1116 |
45.53 |
|
|
|
3 |
A |
959 |
952 |
78.69 |
|
|
|
4 |
A |
575 |
572 |
90.09 |
|
|
|
5 |
A |
413 |
410 |
90.51 |
|
|
|
6 |
A |
303 |
301 |
1.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3493.7 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 3471.0 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 PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.810 |
|
|
|
2 |
O |
-0.391 |
|
|
|
3 |
O |
-0.619 |
|
|
|
4 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.696 |
-1.118 |
1.440 |
2.490 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.322 |
2.449 |
2.575 |
y |
2.449 |
-23.162 |
1.095 |
z |
2.575 |
1.095 |
-22.832 |
|
Traceless |
| x | y | z |
x |
-2.325 |
2.449 |
2.575 |
y |
2.449 |
0.915 |
1.095 |
z |
2.575 |
1.095 |
1.410 |
|
Polar |
3z2-r2 | 2.820 |
x2-y2 | -2.160 |
xy | 2.449 |
xz | 2.575 |
yz | 1.095 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.492 |
-0.123 |
0.115 |
y |
-0.123 |
3.985 |
0.033 |
z |
0.115 |
0.033 |
3.386 |
<r2> (average value of r
2) Å
2
<r2> |
55.612 |
(<r2>)1/2 |
7.457 |