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 |
3140 |
3016 |
0.00 |
|
|
|
2 |
Ag |
1412 |
1356 |
0.00 |
|
|
|
3 |
Ag |
1322 |
1269 |
0.00 |
|
|
|
4 |
Ag |
1140 |
1095 |
0.00 |
|
|
|
5 |
Ag |
1093 |
1050 |
0.00 |
|
|
|
6 |
Ag |
832 |
799 |
0.00 |
|
|
|
7 |
Ag |
524 |
503 |
0.00 |
|
|
|
8 |
Ag |
377 |
362 |
0.00 |
|
|
|
9 |
Ag |
272 |
261 |
0.00 |
|
|
|
10 |
Au |
3152 |
3027 |
12.75 |
|
|
|
11 |
Au |
1332 |
1279 |
22.38 |
|
|
|
12 |
Au |
1241 |
1192 |
39.16 |
|
|
|
13 |
Au |
1145 |
1099 |
279.73 |
|
|
|
14 |
Au |
779 |
748 |
247.10 |
|
|
|
15 |
Au |
407 |
391 |
2.59 |
|
|
|
16 |
Au |
370 |
356 |
30.03 |
|
|
|
17 |
Au |
173 |
166 |
1.47 |
|
|
|
18 |
Au |
72 |
69 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9391.2 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9019.3 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 |
C |
0.035 |
|
|
|
2 |
C |
0.035 |
|
|
|
3 |
H |
0.202 |
|
|
|
4 |
H |
0.202 |
|
|
|
5 |
F |
-0.196 |
|
|
|
6 |
F |
-0.196 |
|
|
|
7 |
Cl |
-0.041 |
|
|
|
8 |
Cl |
-0.041 |
|
|
|
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 |
-46.841 |
-0.713 |
-3.689 |
y |
-0.713 |
-50.028 |
-0.523 |
z |
-3.689 |
-0.523 |
-48.850 |
|
Traceless |
| x | y | z |
x |
2.598 |
-0.713 |
-3.689 |
y |
-0.713 |
-2.182 |
-0.523 |
z |
-3.689 |
-0.523 |
-0.416 |
|
Polar |
3z2-r2 | -0.832 |
x2-y2 | 3.187 |
xy | -0.713 |
xz | -3.689 |
yz | -0.523 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.306 |
-1.629 |
0.954 |
y |
-1.629 |
7.873 |
-1.805 |
z |
0.954 |
-1.805 |
6.029 |
<r2> (average value of r
2) Å
2
<r2> |
255.203 |
(<r2>)1/2 |
15.975 |