Vibrational Frequencies calculated at B3LYPultrafine/6-31G*
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' |
3701 |
3545 |
51.84 |
66.51 |
0.29 |
0.45 |
2 |
A' |
1297 |
1242 |
46.30 |
4.47 |
0.67 |
0.80 |
3 |
A' |
725 |
695 |
1.55 |
18.26 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2861.4 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 2741.2 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.585 |
|
|
|
2 |
H |
0.432 |
|
|
|
3 |
Cl |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.725 |
0.253 |
0.000 |
1.744 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.777 |
-2.603 |
0.000 |
y |
-2.603 |
-16.293 |
0.000 |
z |
0.000 |
0.000 |
-18.975 |
|
Traceless |
| x | y | z |
x |
0.857 |
-2.603 |
0.000 |
y |
-2.603 |
1.583 |
0.000 |
z |
0.000 |
0.000 |
-2.440 |
|
Polar |
3z2-r2 | -4.880 |
x2-y2 | -0.484 |
xy | -2.603 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.631 |
-0.237 |
0.000 |
y |
-0.237 |
3.224 |
0.000 |
z |
0.000 |
0.000 |
1.215 |
<r2> (average value of r
2) Å
2
<r2> |
29.783 |
(<r2>)1/2 |
5.457 |