Vibrational Frequencies calculated at PBEPBE/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' |
3373 |
3327 |
43.72 |
|
|
|
2 |
A' |
944 |
931 |
83.18 |
|
|
|
3 |
A' |
773 |
762 |
40.98 |
|
|
|
4 |
A' |
668 |
659 |
24.76 |
|
|
|
5 |
A' |
444 |
438 |
45.40 |
|
|
|
6 |
A' |
299 |
294 |
8.50 |
|
|
|
7 |
A' |
279 |
275 |
7.57 |
|
|
|
8 |
A' |
180 |
178 |
4.32 |
|
|
|
9 |
A" |
776 |
765 |
59.18 |
|
|
|
10 |
A" |
298 |
294 |
9.83 |
|
|
|
11 |
A" |
193 |
190 |
25.37 |
|
|
|
12 |
A" |
75i |
74i |
86.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4076.0 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 4019.8 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 PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.174 |
|
|
|
2 |
O |
-0.346 |
|
|
|
3 |
O |
-0.476 |
|
|
|
4 |
O |
-0.366 |
|
|
|
5 |
O |
-0.366 |
|
|
|
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 |
|
1.279 |
-1.614 |
0.000 |
2.060 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.872 |
-4.253 |
0.000 |
y |
-4.253 |
-36.731 |
0.000 |
z |
0.000 |
0.000 |
-38.591 |
|
Traceless |
| x | y | z |
x |
4.789 |
-4.253 |
0.000 |
y |
-4.253 |
-1.000 |
0.000 |
z |
0.000 |
0.000 |
-3.790 |
|
Polar |
3z2-r2 | -7.579 |
x2-y2 | 3.859 |
xy | -4.253 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.669 |
-0.169 |
0.000 |
y |
-0.169 |
6.355 |
0.000 |
z |
0.000 |
0.000 |
5.763 |
<r2> (average value of r
2) Å
2
<r2> |
129.272 |
(<r2>)1/2 |
11.370 |