Vibrational Frequencies calculated at B3LYP/3-21G
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' |
3363 |
3245 |
13.44 |
91.52 |
0.33 |
0.49 |
2 |
A' |
1251 |
1207 |
41.98 |
7.54 |
0.69 |
0.81 |
3 |
A' |
688 |
664 |
2.26 |
17.45 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 2651.4 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 2558.4 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.443 |
|
|
|
2 |
H |
0.371 |
|
|
|
3 |
Cl |
0.071 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.928 |
0.516 |
0.000 |
1.996 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.834 |
-2.686 |
0.000 |
y |
-2.686 |
-16.522 |
0.000 |
z |
0.000 |
0.000 |
-18.926 |
|
Traceless |
| x | y | z |
x |
0.890 |
-2.686 |
0.000 |
y |
-2.686 |
1.358 |
0.000 |
z |
0.000 |
0.000 |
-2.248 |
|
Polar |
3z2-r2 | -4.497 |
x2-y2 | -0.312 |
xy | -2.686 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.190 |
-0.360 |
0.000 |
y |
-0.360 |
3.418 |
0.000 |
z |
0.000 |
0.000 |
0.502 |
<r2> (average value of r
2) Å
2
<r2> |
32.093 |
(<r2>)1/2 |
5.665 |