Vibrational Frequencies calculated at TPSSh/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' |
3733 |
3603 |
68.27 |
65.97 |
0.17 |
0.29 |
2 |
A' |
1257 |
1213 |
43.11 |
3.24 |
0.30 |
0.46 |
3 |
A' |
743 |
717 |
7.11 |
15.17 |
0.20 |
0.34 |
Unscaled Zero Point Vibrational Energy (zpe) 2866.2 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 2766.5 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.375 |
|
|
|
2 |
H |
0.215 |
|
|
|
3 |
Cl |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.480 |
0.378 |
0.000 |
1.527 |
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 |
2.979 |
-0.159 |
0.000 |
y |
-0.159 |
4.291 |
0.000 |
z |
0.000 |
0.000 |
2.824 |
<r2> (average value of r
2) Å
2
<r2> |
29.570 |
(<r2>)1/2 |
5.438 |