Vibrational Frequencies calculated at LSDA/6-31G**
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' |
3616 |
3548 |
115.80 |
|
|
|
2 |
A' |
1289 |
1265 |
197.04 |
|
|
|
3 |
A' |
1141 |
1120 |
89.81 |
|
|
|
4 |
A' |
1003 |
984 |
85.84 |
|
|
|
5 |
A' |
703 |
690 |
161.94 |
|
|
|
6 |
A' |
511 |
502 |
14.96 |
|
|
|
7 |
A' |
494 |
485 |
12.40 |
|
|
|
8 |
A' |
358 |
351 |
5.52 |
|
|
|
9 |
A" |
1228 |
1205 |
227.23 |
|
|
|
10 |
A" |
516 |
506 |
26.34 |
|
|
|
11 |
A" |
364 |
357 |
18.33 |
|
|
|
12 |
A" |
129 |
127 |
86.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5676.0 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5569.8 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.289 |
|
|
|
2 |
O |
-0.377 |
|
|
|
3 |
O |
-0.511 |
|
|
|
4 |
O |
-0.390 |
|
|
|
5 |
O |
-0.390 |
|
|
|
6 |
H |
0.380 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.804 |
-1.525 |
0.000 |
2.362 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.226 |
-3.624 |
0.000 |
y |
-3.624 |
-34.797 |
0.000 |
z |
0.000 |
0.000 |
-36.744 |
|
Traceless |
| x | y | z |
x |
4.544 |
-3.624 |
0.000 |
y |
-3.624 |
-0.812 |
0.000 |
z |
0.000 |
0.000 |
-3.732 |
|
Polar |
3z2-r2 | -7.464 |
x2-y2 | 3.571 |
xy | -3.624 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.369 |
-0.188 |
0.000 |
y |
-0.188 |
4.483 |
0.000 |
z |
0.000 |
0.000 |
4.142 |
<r2> (average value of r
2) Å
2
<r2> |
98.570 |
(<r2>)1/2 |
9.928 |