Vibrational Frequencies calculated at HF/LANL2DZ
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' |
3995 |
3595 |
97.94 |
103.42 |
0.30 |
0.46 |
2 |
A' |
1344 |
1210 |
26.74 |
5.28 |
0.69 |
0.82 |
3 |
A' |
751 |
675 |
1.45 |
56.69 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 3044.7 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2739.9 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.595 |
|
|
|
2 |
H |
0.431 |
|
|
|
3 |
Cl |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.254 |
0.206 |
0.000 |
2.263 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.255 |
-3.308 |
0.000 |
y |
-3.308 |
-16.332 |
0.000 |
z |
0.000 |
0.000 |
-18.410 |
|
Traceless |
| x | y | z |
x |
1.116 |
-3.308 |
0.000 |
y |
-3.308 |
1.001 |
0.000 |
z |
0.000 |
0.000 |
-2.117 |
|
Polar |
3z2-r2 | -4.234 |
x2-y2 | 0.077 |
xy | -3.308 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.829 |
-0.289 |
0.000 |
y |
-0.289 |
4.088 |
0.000 |
z |
0.000 |
0.000 |
0.243 |
<r2> (average value of r
2) Å
2
<r2> |
26.674 |
(<r2>)1/2 |
5.165 |