Vibrational Frequencies calculated at PBE1PBE/6-31G*
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 |
3159 |
3002 |
0.00 |
|
|
|
2 |
Ag |
1431 |
1360 |
0.00 |
|
|
|
3 |
Ag |
1344 |
1277 |
0.00 |
|
|
|
4 |
Ag |
1164 |
1107 |
0.00 |
|
|
|
5 |
Ag |
1111 |
1056 |
0.00 |
|
|
|
6 |
Ag |
840 |
798 |
0.00 |
|
|
|
7 |
Ag |
526 |
500 |
0.00 |
|
|
|
8 |
Ag |
377 |
359 |
0.00 |
|
|
|
9 |
Ag |
272 |
259 |
0.00 |
|
|
|
10 |
Au |
3170 |
3013 |
14.44 |
|
|
|
11 |
Au |
1350 |
1283 |
34.66 |
|
|
|
12 |
Au |
1258 |
1196 |
36.99 |
|
|
|
13 |
Au |
1183 |
1124 |
246.63 |
|
|
|
14 |
Au |
786 |
747 |
234.60 |
|
|
|
15 |
Au |
405 |
385 |
2.74 |
|
|
|
16 |
Au |
370 |
352 |
29.50 |
|
|
|
17 |
Au |
172 |
163 |
1.45 |
|
|
|
18 |
Au |
77 |
73 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9497.5 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9025.4 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.019 |
|
|
|
2 |
C |
0.019 |
|
|
|
3 |
H |
0.238 |
|
|
|
4 |
H |
0.238 |
|
|
|
5 |
F |
-0.249 |
|
|
|
6 |
F |
-0.249 |
|
|
|
7 |
Cl |
-0.008 |
|
|
|
8 |
Cl |
-0.008 |
|
|
|
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 |
-45.957 |
-0.382 |
-3.470 |
y |
-0.382 |
-49.166 |
-0.075 |
z |
-3.470 |
-0.075 |
-47.822 |
|
Traceless |
| x | y | z |
x |
2.537 |
-0.382 |
-3.470 |
y |
-0.382 |
-2.277 |
-0.075 |
z |
-3.470 |
-0.075 |
-0.261 |
|
Polar |
3z2-r2 | -0.521 |
x2-y2 | 3.209 |
xy | -0.382 |
xz | -3.470 |
yz | -0.075 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.297 |
-1.426 |
0.888 |
y |
-1.426 |
7.532 |
-1.631 |
z |
0.888 |
-1.631 |
5.817 |
<r2> (average value of r
2) Å
2
<r2> |
254.413 |
(<r2>)1/2 |
15.950 |