Vibrational Frequencies calculated at PBEPBEultrafine/daug-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' |
3649 |
3649 |
64.60 |
68.88 |
0.16 |
0.27 |
2 |
A' |
1221 |
1221 |
42.78 |
3.78 |
0.26 |
0.41 |
3 |
A' |
721 |
721 |
7.96 |
12.40 |
0.20 |
0.33 |
Unscaled Zero Point Vibrational Energy (zpe) 2796.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2796.0 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 PBEPBEultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.461 |
|
|
|
2 |
H |
0.270 |
|
|
|
3 |
Cl |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.453 |
0.361 |
0.000 |
1.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.217 |
-2.473 |
0.000 |
y |
-2.473 |
-16.809 |
0.000 |
z |
0.000 |
0.000 |
-19.476 |
|
Traceless |
| x | y | z |
x |
0.926 |
-2.473 |
0.000 |
y |
-2.473 |
1.538 |
0.000 |
z |
0.000 |
0.000 |
-2.463 |
|
Polar |
3z2-r2 | -4.927 |
x2-y2 | -0.408 |
xy | -2.473 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.174 |
-0.153 |
0.000 |
y |
-0.153 |
4.446 |
0.000 |
z |
0.000 |
0.000 |
3.044 |
<r2> (average value of r
2) Å
2
<r2> |
29.908 |
(<r2>)1/2 |
5.469 |