Vibrational Frequencies calculated at B2PLYP/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' |
3810 |
3810 |
71.19 |
51.49 |
0.30 |
0.47 |
2 |
A' |
1236 |
1236 |
37.48 |
4.09 |
0.75 |
0.85 |
3 |
A' |
699 |
699 |
1.43 |
18.86 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2872.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2872.9 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 B2PLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.407 |
|
|
|
2 |
H |
0.286 |
|
|
|
3 |
Cl |
0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.770 |
0.157 |
0.000 |
1.777 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.270 |
-2.578 |
0.000 |
y |
-2.578 |
-16.722 |
-0.000 |
z |
0.000 |
-0.000 |
-19.452 |
|
Traceless |
| x | y | z |
x |
0.818 |
-2.578 |
0.000 |
y |
-2.578 |
1.638 |
-0.000 |
z |
0.000 |
-0.000 |
-2.456 |
|
Polar |
3z2-r2 | -4.912 |
x2-y2 | -0.547 |
xy | -2.578 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.508 |
-0.232 |
-0.000 |
y |
-0.232 |
3.320 |
0.000 |
z |
-0.000 |
0.000 |
1.099 |
<r2> (average value of r
2) Å
2
<r2> |
30.110 |
(<r2>)1/2 |
5.487 |