Vibrational Frequencies calculated at PBE1PBE/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' |
3763 |
3595 |
142.31 |
|
|
|
2 |
A' |
1303 |
1245 |
219.43 |
|
|
|
3 |
A' |
1188 |
1135 |
109.09 |
|
|
|
4 |
A' |
1017 |
972 |
95.43 |
|
|
|
5 |
A' |
713 |
681 |
180.74 |
|
|
|
6 |
A' |
536 |
512 |
17.17 |
|
|
|
7 |
A' |
521 |
497 |
14.02 |
|
|
|
8 |
A' |
379 |
362 |
4.80 |
|
|
|
9 |
A" |
1223 |
1169 |
283.59 |
|
|
|
10 |
A" |
542 |
517 |
31.40 |
|
|
|
11 |
A" |
388 |
371 |
19.32 |
|
|
|
12 |
A" |
174 |
166 |
91.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5872.6 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5610.1 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.369 |
|
|
|
2 |
O |
-0.422 |
|
|
|
3 |
O |
-0.504 |
|
|
|
4 |
O |
-0.419 |
|
|
|
5 |
O |
-0.419 |
|
|
|
6 |
H |
0.394 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.924 |
-1.506 |
0.000 |
2.443 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.860 |
-3.706 |
0.000 |
y |
-3.706 |
-35.684 |
0.000 |
z |
0.000 |
0.000 |
-37.702 |
|
Traceless |
| x | y | z |
x |
4.832 |
-3.706 |
0.000 |
y |
-3.706 |
-0.903 |
0.000 |
z |
0.000 |
0.000 |
-3.930 |
|
Polar |
3z2-r2 | -7.860 |
x2-y2 | 3.823 |
xy | -3.706 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.055 |
-0.086 |
0.000 |
y |
-0.086 |
5.088 |
0.000 |
z |
0.000 |
0.000 |
4.904 |
<r2> (average value of r
2) Å
2
<r2> |
98.178 |
(<r2>)1/2 |
9.908 |