Vibrational Frequencies calculated at HF/cc-pCVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1037 |
951 |
15.33 |
27146.48 |
0.33 |
0.49 |
2 |
A1 |
503 |
460 |
34.51 |
4.42 |
0.12 |
0.22 |
3 |
B2 |
1235 |
1132 |
174.98 |
1.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1387.6 cm
-1
Scaled (by 0.9163) Zero Point Vibrational Energy (zpe) 1271.4 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/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.953 |
|
|
|
2 |
O |
-0.477 |
|
|
|
3 |
O |
-0.477 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.572 |
2.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.245 |
0.000 |
0.000 |
y |
0.000 |
-27.415 |
0.000 |
z |
0.000 |
0.000 |
-21.833 |
|
Traceless |
| x | y | z |
x |
3.379 |
0.000 |
0.000 |
y |
0.000 |
-5.876 |
0.000 |
z |
0.000 |
0.000 |
2.497 |
|
Polar |
3z2-r2 | 4.994 |
x2-y2 | 6.170 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.268 |
0.000 |
0.000 |
y |
0.000 |
-3.472 |
0.000 |
z |
0.000 |
0.000 |
1.895 |
<r2> (average value of r
2) Å
2
<r2> |
44.555 |
(<r2>)1/2 |
6.675 |