Vibrational Frequencies calculated at BLYP/6-311G*
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' |
3520 |
3511 |
59.83 |
|
|
|
2 |
A' |
1189 |
1186 |
112.06 |
|
|
|
3 |
A' |
1041 |
1039 |
143.16 |
|
|
|
4 |
A' |
855 |
853 |
81.21 |
|
|
|
5 |
A' |
583 |
581 |
124.64 |
|
|
|
6 |
A' |
465 |
464 |
19.61 |
|
|
|
7 |
A' |
418 |
417 |
0.87 |
|
|
|
8 |
A' |
321 |
320 |
5.00 |
|
|
|
9 |
A" |
1037 |
1034 |
214.79 |
|
|
|
10 |
A" |
467 |
466 |
18.09 |
|
|
|
11 |
A" |
328 |
327 |
27.11 |
|
|
|
12 |
A" |
183 |
183 |
83.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5203.3 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 5190.2 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.043 |
|
|
|
2 |
O |
-0.304 |
|
|
|
3 |
O |
-0.519 |
|
|
|
4 |
O |
-0.319 |
|
|
|
5 |
O |
-0.319 |
|
|
|
6 |
H |
0.417 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.451 |
-1.574 |
0.000 |
2.141 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.338 |
-3.895 |
0.000 |
y |
-3.895 |
-35.911 |
0.000 |
z |
0.000 |
0.000 |
-37.860 |
|
Traceless |
| x | y | z |
x |
4.548 |
-3.895 |
0.000 |
y |
-3.895 |
-0.812 |
0.000 |
z |
0.000 |
0.000 |
-3.736 |
|
Polar |
3z2-r2 | -7.471 |
x2-y2 | 3.573 |
xy | -3.895 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.118 |
-0.187 |
0.000 |
y |
-0.187 |
4.793 |
0.000 |
z |
0.000 |
0.000 |
4.427 |
<r2> (average value of r
2) Å
2
<r2> |
105.219 |
(<r2>)1/2 |
10.258 |