Vibrational Frequencies calculated at TPSSh/6-31G*
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' |
3618 |
3472 |
91.08 |
|
|
|
2 |
A' |
1288 |
1235 |
158.47 |
|
|
|
3 |
A' |
1166 |
1119 |
122.30 |
|
|
|
4 |
A' |
973 |
934 |
88.71 |
|
|
|
5 |
A' |
672 |
645 |
154.24 |
|
|
|
6 |
A' |
507 |
487 |
21.03 |
|
|
|
7 |
A' |
483 |
463 |
4.32 |
|
|
|
8 |
A' |
351 |
336 |
5.01 |
|
|
|
9 |
A" |
1187 |
1139 |
234.15 |
|
|
|
10 |
A" |
512 |
491 |
26.44 |
|
|
|
11 |
A" |
357 |
343 |
19.19 |
|
|
|
12 |
A" |
151 |
145 |
85.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5632.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5404.0 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.482 |
|
|
|
2 |
O |
-0.432 |
|
|
|
3 |
O |
-0.608 |
|
|
|
4 |
O |
-0.445 |
|
|
|
5 |
O |
-0.445 |
|
|
|
6 |
H |
0.447 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.724 |
-1.511 |
0.000 |
2.292 |
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 |
4.533 |
-0.171 |
0.000 |
y |
-0.171 |
4.494 |
0.000 |
z |
0.000 |
0.000 |
4.151 |
<r2> (average value of r
2) Å
2
<r2> |
99.977 |
(<r2>)1/2 |
9.999 |