Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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' |
4124 |
3731 |
121.64 |
59.77 |
0.17 |
0.30 |
2 |
A' |
1385 |
1253 |
46.63 |
0.89 |
0.42 |
0.59 |
3 |
A' |
870 |
787 |
10.81 |
27.27 |
0.27 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 3189.7 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 2885.4 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.494 |
|
|
|
2 |
H |
0.306 |
|
|
|
3 |
Cl |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.564 |
0.357 |
0.000 |
1.604 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.038 |
-2.652 |
0.000 |
y |
-2.652 |
-16.679 |
0.000 |
z |
0.000 |
0.000 |
-19.174 |
|
Traceless |
| x | y | z |
x |
0.888 |
-2.652 |
0.000 |
y |
-2.652 |
1.427 |
0.000 |
z |
0.000 |
0.000 |
-2.315 |
|
Polar |
3z2-r2 | -4.630 |
x2-y2 | -0.359 |
xy | -2.652 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.749 |
-0.146 |
0.000 |
y |
-0.146 |
4.040 |
0.000 |
z |
0.000 |
0.000 |
2.609 |
<r2> (average value of r
2) Å
2
<r2> |
28.453 |
(<r2>)1/2 |
5.334 |