Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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' |
3698 |
3266 |
33.59 |
|
|
|
2 |
A' |
1028 |
908 |
31.24 |
|
|
|
3 |
A' |
681 |
602 |
4.09 |
|
|
|
4 |
A' |
603 |
532 |
13.21 |
|
|
|
5 |
A' |
458 |
405 |
11.72 |
|
|
|
6 |
A' |
200 |
177 |
2.71 |
|
|
|
7 |
A' |
192 |
169 |
4.55 |
|
|
|
8 |
A' |
154 |
136 |
0.60 |
|
|
|
9 |
A" |
683 |
603 |
5.21 |
|
|
|
10 |
A" |
203 |
179 |
8.04 |
|
|
|
11 |
A" |
156 |
137 |
2.33 |
|
|
|
12 |
A" |
108i |
95i |
38.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3973.5 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 3509.0 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.447 |
|
|
|
2 |
O |
-0.135 |
|
|
|
3 |
O |
-0.172 |
|
|
|
4 |
O |
-0.148 |
|
|
|
5 |
O |
-0.148 |
|
|
|
6 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.761 |
-1.060 |
0.000 |
1.305 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.540 |
-2.436 |
0.000 |
y |
-2.436 |
-30.865 |
0.000 |
z |
0.000 |
0.000 |
-32.352 |
|
Traceless |
| x | y | z |
x |
2.068 |
-2.436 |
0.000 |
y |
-2.436 |
0.081 |
0.000 |
z |
0.000 |
0.000 |
-2.149 |
|
Polar |
3z2-r2 | -4.298 |
x2-y2 | 1.325 |
xy | -2.436 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.815 |
-0.481 |
0.000 |
y |
-0.481 |
4.437 |
0.000 |
z |
0.000 |
0.000 |
3.823 |
<r2> (average value of r
2) Å
2
<r2> |
134.206 |
(<r2>)1/2 |
11.585 |