Vibrational Frequencies calculated at B3LYP/CEP-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' |
3744 |
3616 |
54.00 |
69.78 |
0.29 |
0.45 |
2 |
A' |
1265 |
1222 |
41.23 |
6.12 |
0.72 |
0.84 |
3 |
A' |
732 |
707 |
1.82 |
20.98 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2870.6 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 2772.1 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.477 |
|
|
|
2 |
H |
0.399 |
|
|
|
3 |
Cl |
0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.804 |
0.228 |
0.000 |
1.818 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.289 |
-2.711 |
0.000 |
y |
-2.711 |
-15.815 |
0.000 |
z |
0.000 |
0.000 |
-18.569 |
|
Traceless |
| x | y | z |
x |
0.903 |
-2.711 |
0.000 |
y |
-2.711 |
1.614 |
0.000 |
z |
0.000 |
0.000 |
-2.517 |
|
Polar |
3z2-r2 | -5.033 |
x2-y2 | -0.474 |
xy | -2.711 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.497 |
-0.227 |
0.000 |
y |
-0.227 |
3.465 |
0.000 |
z |
0.000 |
0.000 |
0.959 |
<r2> (average value of r
2) Å
2
<r2> |
23.420 |
(<r2>)1/2 |
4.839 |