Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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' |
3574 |
3554 |
74.02 |
|
|
|
2 |
A' |
1238 |
1231 |
143.89 |
|
|
|
3 |
A' |
1121 |
1115 |
89.29 |
|
|
|
4 |
A' |
935 |
930 |
69.54 |
|
|
|
5 |
A' |
628 |
624 |
132.64 |
|
|
|
6 |
A' |
501 |
499 |
16.36 |
|
|
|
7 |
A' |
460 |
457 |
1.73 |
|
|
|
8 |
A' |
351 |
349 |
4.35 |
|
|
|
9 |
A" |
1153 |
1147 |
184.60 |
|
|
|
10 |
A" |
506 |
503 |
14.33 |
|
|
|
11 |
A" |
354 |
352 |
10.27 |
|
|
|
12 |
A" |
134 |
133 |
72.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5476.7 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5446.5 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.709 |
|
|
|
2 |
O |
-0.205 |
|
|
|
3 |
O |
-0.373 |
|
|
|
4 |
O |
-0.221 |
|
|
|
5 |
O |
-0.221 |
|
|
|
6 |
H |
0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.511 |
-1.318 |
0.000 |
2.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.930 |
-3.176 |
0.000 |
y |
-3.176 |
-34.072 |
0.000 |
z |
0.000 |
0.000 |
-35.870 |
|
Traceless |
| x | y | z |
x |
4.041 |
-3.176 |
0.000 |
y |
-3.176 |
-0.672 |
0.000 |
z |
0.000 |
0.000 |
-3.369 |
|
Polar |
3z2-r2 | -6.737 |
x2-y2 | 3.142 |
xy | -3.176 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.013 |
-0.187 |
0.000 |
y |
-0.187 |
4.796 |
0.000 |
z |
0.000 |
0.000 |
4.515 |
<r2> (average value of r
2) Å
2
<r2> |
99.729 |
(<r2>)1/2 |
9.986 |