Vibrational Frequencies calculated at PBEPBE/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 |
3074 |
3046 |
0.00 |
|
|
|
2 |
Ag |
3066 |
3038 |
0.00 |
|
|
|
3 |
Ag |
3016 |
2989 |
0.00 |
|
|
|
4 |
Ag |
2988 |
2961 |
0.00 |
|
|
|
5 |
Ag |
1442 |
1429 |
0.00 |
|
|
|
6 |
Ag |
1440 |
1427 |
0.00 |
|
|
|
7 |
Ag |
1363 |
1351 |
0.00 |
|
|
|
8 |
Ag |
1343 |
1331 |
0.00 |
|
|
|
9 |
Ag |
1235 |
1224 |
0.00 |
|
|
|
10 |
Ag |
1138 |
1128 |
0.00 |
|
|
|
11 |
Ag |
1110 |
1100 |
0.00 |
|
|
|
12 |
Ag |
994 |
985 |
0.00 |
|
|
|
13 |
Ag |
824 |
817 |
0.00 |
|
|
|
14 |
Ag |
669 |
662 |
0.00 |
|
|
|
15 |
Ag |
465 |
461 |
0.00 |
|
|
|
16 |
Ag |
332 |
329 |
0.00 |
|
|
|
17 |
Ag |
273 |
270 |
0.00 |
|
|
|
18 |
Ag |
223 |
221 |
0.00 |
|
|
|
19 |
Au |
3075 |
3047 |
17.94 |
|
|
|
20 |
Au |
3067 |
3039 |
25.49 |
|
|
|
21 |
Au |
3031 |
3004 |
8.18 |
|
|
|
22 |
Au |
2987 |
2960 |
16.24 |
|
|
|
23 |
Au |
1443 |
1430 |
18.27 |
|
|
|
24 |
Au |
1437 |
1424 |
12.40 |
|
|
|
25 |
Au |
1363 |
1350 |
27.04 |
|
|
|
26 |
Au |
1273 |
1262 |
3.94 |
|
|
|
27 |
Au |
1184 |
1174 |
35.76 |
|
|
|
28 |
Au |
1065 |
1055 |
9.34 |
|
|
|
29 |
Au |
989 |
980 |
35.70 |
|
|
|
30 |
Au |
948 |
940 |
18.89 |
|
|
|
31 |
Au |
622 |
616 |
88.95 |
|
|
|
32 |
Au |
347 |
344 |
3.52 |
|
|
|
33 |
Au |
323 |
320 |
2.70 |
|
|
|
34 |
Au |
235 |
233 |
3.27 |
|
|
|
35 |
Au |
197 |
195 |
2.86 |
|
|
|
36 |
Au |
63 |
63 |
3.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24322.5 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 24101.1 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.081 |
|
|
|
2 |
Cl |
-0.081 |
|
|
|
3 |
C |
-0.267 |
|
|
|
4 |
C |
-0.267 |
|
|
|
5 |
C |
-0.304 |
|
|
|
6 |
C |
-0.304 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
H |
0.150 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.155 |
|
|
|
11 |
H |
0.140 |
|
|
|
12 |
H |
0.140 |
|
|
|
13 |
H |
0.207 |
|
|
|
14 |
H |
0.207 |
|
|
|
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 |
-51.139 |
2.218 |
-3.885 |
y |
2.218 |
-54.134 |
3.513 |
z |
-3.885 |
3.513 |
-55.674 |
|
Traceless |
| x | y | z |
x |
3.765 |
2.218 |
-3.885 |
y |
2.218 |
-0.727 |
3.513 |
z |
-3.885 |
3.513 |
-3.038 |
|
Polar |
3z2-r2 | -6.076 |
x2-y2 | 2.995 |
xy | 2.218 |
xz | -3.885 |
yz | 3.513 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.520 |
-0.504 |
0.712 |
y |
-0.504 |
9.490 |
-2.627 |
z |
0.712 |
-2.627 |
11.504 |
<r2> (average value of r
2) Å
2
<r2> |
295.469 |
(<r2>)1/2 |
17.189 |