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 |
Ag |
1893 |
1816 |
0.00 |
|
|
|
2 |
Ag |
1078 |
1035 |
0.00 |
|
|
|
3 |
Ag |
626 |
601 |
0.00 |
|
|
|
4 |
Ag |
435 |
418 |
0.00 |
|
|
|
5 |
Ag |
290 |
278 |
0.00 |
|
|
|
6 |
Au |
391 |
376 |
18.39 |
|
|
|
7 |
Au |
33 |
32 |
0.68 |
|
|
|
8 |
Bg |
740 |
710 |
0.00 |
|
|
|
9 |
Bu |
1920 |
1842 |
475.18 |
|
|
|
10 |
Bu |
774 |
743 |
557.03 |
|
|
|
11 |
Bu |
503 |
482 |
8.26 |
|
|
|
12 |
Bu |
207 |
199 |
4.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4444.9 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 4265.4 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 |
C |
0.175 |
|
|
|
2 |
C |
0.175 |
|
|
|
3 |
O |
-0.187 |
|
|
|
4 |
O |
-0.187 |
|
|
|
5 |
Cl |
0.011 |
|
|
|
6 |
Cl |
0.011 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.357 |
3.410 |
0.000 |
y |
3.410 |
-49.009 |
0.000 |
z |
0.000 |
0.000 |
-44.797 |
|
Traceless |
| x | y | z |
x |
-2.453 |
3.410 |
0.000 |
y |
3.410 |
-1.932 |
0.000 |
z |
0.000 |
0.000 |
4.386 |
|
Polar |
3z2-r2 | 8.771 |
x2-y2 | -0.347 |
xy | 3.410 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.402 |
2.434 |
0.000 |
y |
2.434 |
7.793 |
0.000 |
z |
0.000 |
0.000 |
3.119 |
<r2> (average value of r
2) Å
2
<r2> |
244.387 |
(<r2>)1/2 |
15.633 |