Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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' |
3813 |
3632 |
83.73 |
53.67 |
0.29 |
0.45 |
2 |
A' |
1265 |
1205 |
39.27 |
2.76 |
0.73 |
0.84 |
3 |
A' |
761 |
725 |
1.53 |
18.63 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2919.3 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 2780.9 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.290 |
|
|
|
2 |
H |
0.203 |
|
|
|
3 |
Cl |
0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.666 |
0.209 |
0.000 |
1.679 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.661 |
-2.503 |
0.000 |
y |
-2.503 |
-16.247 |
0.000 |
z |
0.000 |
0.000 |
-18.795 |
|
Traceless |
| x | y | z |
x |
0.860 |
-2.503 |
0.000 |
y |
-2.503 |
1.481 |
0.000 |
z |
0.000 |
0.000 |
-2.341 |
|
Polar |
3z2-r2 | -4.682 |
x2-y2 | -0.414 |
xy | -2.503 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.522 |
-0.220 |
0.000 |
y |
-0.220 |
3.163 |
0.000 |
z |
0.000 |
0.000 |
1.118 |
<r2> (average value of r
2) Å
2
<r2> |
29.346 |
(<r2>)1/2 |
5.417 |