Vibrational Frequencies calculated at BLYP/6-311G*
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' |
3555 |
3546 |
30.17 |
62.04 |
0.33 |
0.50 |
2 |
A' |
1245 |
1242 |
44.15 |
5.88 |
0.72 |
0.84 |
3 |
A' |
639 |
637 |
0.61 |
16.95 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2718.9 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 2712.1 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.522 |
|
|
|
2 |
H |
0.410 |
|
|
|
3 |
Cl |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.844 |
0.255 |
0.000 |
1.861 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.389 |
-2.712 |
0.000 |
y |
-2.712 |
-16.642 |
0.000 |
z |
0.000 |
0.000 |
-19.635 |
|
Traceless |
| x | y | z |
x |
0.749 |
-2.712 |
0.000 |
y |
-2.712 |
1.871 |
0.000 |
z |
0.000 |
0.000 |
-2.620 |
|
Polar |
3z2-r2 | -5.239 |
x2-y2 | -0.748 |
xy | -2.712 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.551 |
-0.253 |
0.000 |
y |
-0.253 |
3.480 |
0.000 |
z |
0.000 |
0.000 |
1.074 |
<r2> (average value of r
2) Å
2
<r2> |
31.175 |
(<r2>)1/2 |
5.583 |