Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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' |
3870 |
3697 |
83.03 |
50.65 |
0.24 |
0.38 |
2 |
A' |
1288 |
1231 |
43.99 |
2.46 |
0.67 |
0.80 |
3 |
A' |
785 |
750 |
9.89 |
16.82 |
0.24 |
0.38 |
Unscaled Zero Point Vibrational Energy (zpe) 2971.5 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 2838.4 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.227 |
|
|
|
2 |
H |
0.198 |
|
|
|
3 |
Cl |
0.029 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.580 |
0.310 |
0.000 |
1.610 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.853 |
-2.544 |
0.000 |
y |
-2.544 |
-16.419 |
0.000 |
z |
0.000 |
0.000 |
-19.030 |
|
Traceless |
| x | y | z |
x |
0.872 |
-2.544 |
0.000 |
y |
-2.544 |
1.523 |
0.000 |
z |
0.000 |
0.000 |
-2.395 |
|
Polar |
3z2-r2 | -4.789 |
x2-y2 | -0.434 |
xy | -2.544 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.075 |
-0.167 |
0.000 |
y |
-0.167 |
3.598 |
0.000 |
z |
0.000 |
0.000 |
1.782 |
<r2> (average value of r
2) Å
2
<r2> |
28.832 |
(<r2>)1/2 |
5.370 |