Vibrational Frequencies calculated at HSEh1PBE/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' |
3770 |
3620 |
138.75 |
|
|
|
2 |
A' |
1285 |
1234 |
215.39 |
|
|
|
3 |
A' |
1172 |
1126 |
114.42 |
|
|
|
4 |
A' |
1003 |
963 |
98.12 |
|
|
|
5 |
A' |
702 |
674 |
183.29 |
|
|
|
6 |
A' |
542 |
520 |
24.98 |
|
|
|
7 |
A' |
519 |
498 |
7.24 |
|
|
|
8 |
A' |
385 |
370 |
5.21 |
|
|
|
9 |
A" |
1210 |
1162 |
296.87 |
|
|
|
10 |
A" |
549 |
527 |
36.78 |
|
|
|
11 |
A" |
397 |
381 |
20.45 |
|
|
|
12 |
A" |
187 |
179 |
90.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5859.3 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5627.3 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.140 |
|
|
|
2 |
O |
-0.348 |
|
|
|
3 |
O |
-0.380 |
|
|
|
4 |
O |
-0.362 |
|
|
|
5 |
O |
-0.362 |
|
|
|
6 |
H |
0.312 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.921 |
-1.555 |
0.000 |
2.472 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.806 |
-3.731 |
0.000 |
y |
-3.731 |
-35.819 |
0.000 |
z |
0.000 |
0.000 |
-37.799 |
|
Traceless |
| x | y | z |
x |
5.003 |
-3.731 |
0.000 |
y |
-3.731 |
-1.017 |
0.000 |
z |
0.000 |
0.000 |
-3.987 |
|
Polar |
3z2-r2 | -7.973 |
x2-y2 | 4.013 |
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 |
4.267 |
-0.184 |
0.000 |
y |
-0.184 |
4.252 |
0.000 |
z |
0.000 |
0.000 |
3.945 |
<r2> (average value of r
2) Å
2
<r2> |
97.845 |
(<r2>)1/2 |
9.892 |