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' |
3556 |
3465 |
33.68 |
87.82 |
0.32 |
0.49 |
2 |
A' |
1211 |
1180 |
35.62 |
7.72 |
0.69 |
0.82 |
3 |
A' |
673 |
656 |
0.14 |
24.38 |
0.33 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 2720.0 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 2650.6 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 |
-0.525 |
|
|
|
2 |
H |
0.365 |
|
|
|
3 |
Cl |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.062 |
0.150 |
0.000 |
2.067 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.461 |
-3.132 |
0.000 |
y |
-3.132 |
-16.139 |
0.000 |
z |
0.000 |
0.000 |
-18.702 |
|
Traceless |
| x | y | z |
x |
0.960 |
-3.132 |
0.000 |
y |
-3.132 |
1.442 |
0.000 |
z |
0.000 |
0.000 |
-2.402 |
|
Polar |
3z2-r2 | -4.803 |
x2-y2 | -0.322 |
xy | -3.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.465 |
-0.273 |
0.000 |
y |
-0.273 |
4.005 |
0.000 |
z |
0.000 |
0.000 |
0.871 |
<r2> (average value of r
2) Å
2
<r2> |
25.046 |
(<r2>)1/2 |
5.005 |