Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3699 |
3567 |
129.03 |
|
|
|
2 |
A' |
1251 |
1206 |
155.38 |
|
|
|
3 |
A' |
1134 |
1093 |
140.86 |
|
|
|
4 |
A' |
949 |
915 |
92.45 |
|
|
|
5 |
A' |
659 |
636 |
162.64 |
|
|
|
6 |
A' |
507 |
489 |
21.48 |
|
|
|
7 |
A' |
483 |
466 |
3.82 |
|
|
|
8 |
A' |
356 |
343 |
4.54 |
|
|
|
9 |
A" |
1142 |
1101 |
257.39 |
|
|
|
10 |
A" |
513 |
494 |
26.05 |
|
|
|
11 |
A" |
363 |
350 |
19.05 |
|
|
|
12 |
A" |
163 |
157 |
88.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5609.2 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 5408.4 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.366 |
|
|
|
2 |
O |
-0.420 |
|
|
|
3 |
O |
-0.498 |
|
|
|
4 |
O |
-0.416 |
|
|
|
5 |
O |
-0.416 |
|
|
|
6 |
H |
0.384 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.792 |
-1.500 |
0.000 |
2.337 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.268 |
-3.731 |
0.000 |
y |
-3.731 |
-35.979 |
0.000 |
z |
0.000 |
0.000 |
-37.998 |
|
Traceless |
| x | y | z |
x |
4.721 |
-3.731 |
0.000 |
y |
-3.731 |
-0.846 |
0.000 |
z |
0.000 |
0.000 |
-3.875 |
|
Polar |
3z2-r2 | -7.750 |
x2-y2 | 3.711 |
xy | -3.731 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.441 |
-0.082 |
0.000 |
y |
-0.082 |
5.330 |
0.000 |
z |
0.000 |
0.000 |
5.145 |
<r2> (average value of r
2) Å
2
<r2> |
100.791 |
(<r2>)1/2 |
10.039 |