Vibrational Frequencies calculated at TPSSh/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' |
3686 |
3569 |
106.07 |
|
|
|
2 |
A' |
1296 |
1255 |
195.12 |
|
|
|
3 |
A' |
1179 |
1142 |
101.52 |
|
|
|
4 |
A' |
1004 |
972 |
86.31 |
|
|
|
5 |
A' |
685 |
664 |
175.38 |
|
|
|
6 |
A' |
535 |
518 |
19.80 |
|
|
|
7 |
A' |
512 |
496 |
2.25 |
|
|
|
8 |
A' |
379 |
367 |
4.78 |
|
|
|
9 |
A" |
1219 |
1181 |
253.31 |
|
|
|
10 |
A" |
543 |
525 |
21.98 |
|
|
|
11 |
A" |
388 |
376 |
13.07 |
|
|
|
12 |
A" |
161 |
156 |
79.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5793.3 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 5609.6 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 TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.061 |
|
|
|
2 |
O |
-0.331 |
|
|
|
3 |
O |
-0.274 |
|
|
|
4 |
O |
-0.345 |
|
|
|
5 |
O |
-0.345 |
|
|
|
6 |
H |
0.234 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.761 |
-1.381 |
0.000 |
2.238 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.768 |
-0.150 |
0.000 |
y |
-0.150 |
4.748 |
0.000 |
z |
0.000 |
0.000 |
4.463 |
<r2> (average value of r
2) Å
2
<r2> |
97.269 |
(<r2>)1/2 |
9.862 |