Vibrational Frequencies calculated at PBE1PBE/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 |
3013 |
0.00 |
|
|
|
2 |
Ag |
1412 |
1355 |
0.00 |
|
|
|
3 |
Ag |
1322 |
1269 |
0.00 |
|
|
|
4 |
Ag |
1144 |
1098 |
0.00 |
|
|
|
5 |
Ag |
1096 |
1052 |
0.00 |
|
|
|
6 |
Ag |
834 |
800 |
0.00 |
|
|
|
7 |
Ag |
525 |
504 |
0.00 |
|
|
|
8 |
Ag |
378 |
363 |
0.00 |
|
|
|
9 |
Ag |
272 |
261 |
0.00 |
|
|
|
10 |
Au |
3152 |
3024 |
12.56 |
|
|
|
11 |
Au |
1333 |
1279 |
23.07 |
|
|
|
12 |
Au |
1241 |
1191 |
38.72 |
|
|
|
13 |
Au |
1151 |
1105 |
279.90 |
|
|
|
14 |
Au |
782 |
750 |
245.42 |
|
|
|
15 |
Au |
409 |
392 |
2.64 |
|
|
|
16 |
Au |
370 |
355 |
29.93 |
|
|
|
17 |
Au |
173 |
166 |
1.46 |
|
|
|
18 |
Au |
72 |
69 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9402.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9020.9 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.034 |
|
|
|
2 |
C |
0.034 |
|
|
|
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 |
-46.812 |
-0.697 |
-3.683 |
y |
-0.697 |
-50.000 |
-0.497 |
z |
-3.683 |
-0.497 |
-48.826 |
|
Traceless |
| x | y | z |
x |
2.601 |
-0.697 |
-3.683 |
y |
-0.697 |
-2.181 |
-0.497 |
z |
-3.683 |
-0.497 |
-0.420 |
|
Polar |
3z2-r2 | -0.840 |
x2-y2 | 3.188 |
xy | -0.697 |
xz | -3.683 |
yz | -0.497 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.294 |
-1.620 |
0.946 |
y |
-1.620 |
7.850 |
-1.795 |
z |
0.946 |
-1.795 |
6.010 |
<r2> (average value of r
2) Å
2
<r2> |
254.977 |
(<r2>)1/2 |
15.968 |