Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
3062 |
3045 |
0.00 |
|
|
|
2 |
Ag |
3054 |
3038 |
0.00 |
|
|
|
3 |
Ag |
3014 |
2997 |
0.00 |
|
|
|
4 |
Ag |
2982 |
2966 |
0.00 |
|
|
|
5 |
Ag |
1455 |
1447 |
0.00 |
|
|
|
6 |
Ag |
1453 |
1445 |
0.00 |
|
|
|
7 |
Ag |
1374 |
1367 |
0.00 |
|
|
|
8 |
Ag |
1349 |
1342 |
0.00 |
|
|
|
9 |
Ag |
1227 |
1220 |
0.00 |
|
|
|
10 |
Ag |
1137 |
1130 |
0.00 |
|
|
|
11 |
Ag |
1097 |
1091 |
0.00 |
|
|
|
12 |
Ag |
994 |
988 |
0.00 |
|
|
|
13 |
Ag |
811 |
806 |
0.00 |
|
|
|
14 |
Ag |
647 |
643 |
0.00 |
|
|
|
15 |
Ag |
459 |
456 |
0.00 |
|
|
|
16 |
Ag |
325 |
323 |
0.00 |
|
|
|
17 |
Ag |
266 |
265 |
0.00 |
|
|
|
18 |
Ag |
224 |
223 |
0.00 |
|
|
|
19 |
Au |
3063 |
3046 |
20.33 |
|
|
|
20 |
Au |
3057 |
3040 |
29.32 |
|
|
|
21 |
Au |
3028 |
3011 |
5.38 |
|
|
|
22 |
Au |
2982 |
2965 |
17.65 |
|
|
|
23 |
Au |
1456 |
1448 |
10.65 |
|
|
|
24 |
Au |
1450 |
1442 |
7.81 |
|
|
|
25 |
Au |
1374 |
1367 |
12.79 |
|
|
|
26 |
Au |
1286 |
1279 |
5.19 |
|
|
|
27 |
Au |
1174 |
1167 |
42.84 |
|
|
|
28 |
Au |
1057 |
1052 |
10.89 |
|
|
|
29 |
Au |
989 |
983 |
17.31 |
|
|
|
30 |
Au |
944 |
939 |
21.47 |
|
|
|
31 |
Au |
595 |
592 |
90.88 |
|
|
|
32 |
Au |
342 |
340 |
3.82 |
|
|
|
33 |
Au |
322 |
321 |
3.30 |
|
|
|
34 |
Au |
235 |
234 |
3.16 |
|
|
|
35 |
Au |
196 |
195 |
3.75 |
|
|
|
36 |
Au |
65 |
65 |
3.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24271.8 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 24138.3 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.210 |
|
|
|
2 |
Cl |
-0.210 |
|
|
|
3 |
C |
-0.355 |
|
|
|
4 |
C |
-0.355 |
|
|
|
5 |
C |
0.059 |
|
|
|
6 |
C |
0.059 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.123 |
|
|
|
9 |
H |
0.139 |
|
|
|
10 |
H |
0.139 |
|
|
|
11 |
H |
0.121 |
|
|
|
12 |
H |
0.121 |
|
|
|
13 |
H |
0.122 |
|
|
|
14 |
H |
0.122 |
|
|
|
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 |
-50.153 |
2.066 |
-3.698 |
y |
2.066 |
-52.941 |
3.573 |
z |
-3.698 |
3.573 |
-54.589 |
|
Traceless |
| x | y | z |
x |
3.612 |
2.066 |
-3.698 |
y |
2.066 |
-0.570 |
3.573 |
z |
-3.698 |
3.573 |
-3.042 |
|
Polar |
3z2-r2 | -6.085 |
x2-y2 | 2.788 |
xy | 2.066 |
xz | -3.698 |
yz | 3.573 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.517 |
-0.505 |
0.737 |
y |
-0.505 |
9.633 |
-2.337 |
z |
0.737 |
-2.337 |
11.244 |
<r2> (average value of r
2) Å
2
<r2> |
299.373 |
(<r2>)1/2 |
17.302 |