Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
4151 |
3772 |
124.77 |
55.02 |
0.20 |
0.34 |
2 |
A' |
1387 |
1260 |
49.41 |
1.13 |
0.57 |
0.73 |
3 |
A' |
870 |
791 |
12.59 |
26.13 |
0.26 |
0.41 |
Unscaled Zero Point Vibrational Energy (zpe) 3204.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2911.1 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.300 |
|
|
|
2 |
H |
0.246 |
|
|
|
3 |
Cl |
0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.575 |
0.369 |
0.000 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.075 |
-2.676 |
0.000 |
y |
-2.676 |
-16.662 |
0.000 |
z |
0.000 |
0.000 |
-19.291 |
|
Traceless |
| x | y | z |
x |
0.902 |
-2.676 |
0.000 |
y |
-2.676 |
1.521 |
0.000 |
z |
0.000 |
0.000 |
-2.422 |
|
Polar |
3z2-r2 | -4.845 |
x2-y2 | -0.413 |
xy | -2.676 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.567 |
-0.143 |
0.000 |
y |
-0.143 |
3.874 |
0.000 |
z |
0.000 |
0.000 |
2.434 |
<r2> (average value of r
2) Å
2
<r2> |
28.360 |
(<r2>)1/2 |
5.325 |