Vibrational Frequencies calculated at B3LYP/CEP-121G*
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' |
3727 |
3613 |
47.91 |
66.71 |
0.30 |
0.46 |
2 |
A' |
1266 |
1227 |
43.24 |
4.73 |
0.66 |
0.80 |
3 |
A' |
730 |
708 |
2.50 |
20.74 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2861.3 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 2773.7 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-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.539 |
|
|
|
2 |
H |
0.436 |
|
|
|
3 |
Cl |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.771 |
0.220 |
0.000 |
1.784 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.257 |
-2.773 |
0.000 |
y |
-2.773 |
-15.826 |
0.000 |
z |
0.000 |
0.000 |
-18.587 |
|
Traceless |
| x | y | z |
x |
0.950 |
-2.773 |
0.000 |
y |
-2.773 |
1.596 |
0.000 |
z |
0.000 |
0.000 |
-2.546 |
|
Polar |
3z2-r2 | -5.091 |
x2-y2 | -0.431 |
xy | -2.773 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.876 |
-0.205 |
0.000 |
y |
-0.205 |
3.547 |
0.000 |
z |
0.000 |
0.000 |
1.508 |
<r2> (average value of r
2) Å
2
<r2> |
23.416 |
(<r2>)1/2 |
4.839 |