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' |
3739 |
3620 |
64.91 |
55.51 |
0.26 |
0.41 |
2 |
A' |
1263 |
1223 |
43.18 |
3.02 |
0.59 |
0.75 |
3 |
A' |
743 |
719 |
5.39 |
15.29 |
0.24 |
0.39 |
Unscaled Zero Point Vibrational Energy (zpe) 2872.2 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 2781.1 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 |
O |
-0.276 |
|
|
|
2 |
H |
0.234 |
|
|
|
3 |
Cl |
0.042 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.545 |
0.347 |
0.000 |
1.583 |
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 |
2.112 |
-0.195 |
0.000 |
y |
-0.195 |
3.634 |
0.000 |
z |
0.000 |
0.000 |
1.759 |
<r2> (average value of r
2) Å
2
<r2> |
29.419 |
(<r2>)1/2 |
5.424 |