Vibrational Frequencies calculated at BLYP/cc-pVTZ
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 |
3049 |
3040 |
0.00 |
|
|
|
2 |
Ag |
3043 |
3034 |
0.00 |
|
|
|
3 |
Ag |
3014 |
3005 |
0.00 |
|
|
|
4 |
Ag |
2979 |
2970 |
0.00 |
|
|
|
5 |
Ag |
1460 |
1455 |
0.00 |
|
|
|
6 |
Ag |
1458 |
1454 |
0.00 |
|
|
|
7 |
Ag |
1381 |
1377 |
0.00 |
|
|
|
8 |
Ag |
1354 |
1350 |
0.00 |
|
|
|
9 |
Ag |
1228 |
1225 |
0.00 |
|
|
|
10 |
Ag |
1138 |
1134 |
0.00 |
|
|
|
11 |
Ag |
1094 |
1090 |
0.00 |
|
|
|
12 |
Ag |
994 |
991 |
0.00 |
|
|
|
13 |
Ag |
809 |
807 |
0.00 |
|
|
|
14 |
Ag |
638 |
636 |
0.00 |
|
|
|
15 |
Ag |
460 |
459 |
0.00 |
|
|
|
16 |
Ag |
323 |
322 |
0.00 |
|
|
|
17 |
Ag |
263 |
262 |
0.00 |
|
|
|
18 |
Ag |
221 |
220 |
0.00 |
|
|
|
19 |
Au |
3051 |
3041 |
25.41 |
|
|
|
20 |
Au |
3046 |
3037 |
28.97 |
|
|
|
21 |
Au |
3026 |
3017 |
3.86 |
|
|
|
22 |
Au |
2978 |
2969 |
20.27 |
|
|
|
23 |
Au |
1461 |
1457 |
13.55 |
|
|
|
24 |
Au |
1455 |
1451 |
10.53 |
|
|
|
25 |
Au |
1381 |
1377 |
19.16 |
|
|
|
26 |
Au |
1294 |
1290 |
3.48 |
|
|
|
27 |
Au |
1175 |
1171 |
34.52 |
|
|
|
28 |
Au |
1057 |
1054 |
12.25 |
|
|
|
29 |
Au |
992 |
989 |
14.16 |
|
|
|
30 |
Au |
943 |
940 |
23.82 |
|
|
|
31 |
Au |
581 |
579 |
89.37 |
|
|
|
32 |
Au |
341 |
340 |
3.70 |
|
|
|
33 |
Au |
324 |
323 |
3.65 |
|
|
|
34 |
Au |
231 |
230 |
2.80 |
|
|
|
35 |
Au |
196 |
195 |
3.79 |
|
|
|
36 |
Au |
65 |
65 |
2.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24251.5 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 24178.7 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.189 |
|
|
|
2 |
Cl |
-0.189 |
|
|
|
3 |
C |
-0.250 |
|
|
|
4 |
C |
-0.250 |
|
|
|
5 |
C |
0.013 |
|
|
|
6 |
C |
0.013 |
|
|
|
7 |
H |
0.105 |
|
|
|
8 |
H |
0.105 |
|
|
|
9 |
H |
0.107 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.093 |
|
|
|
12 |
H |
0.093 |
|
|
|
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 |
-51.112 |
2.005 |
-3.620 |
y |
2.005 |
-53.813 |
3.541 |
z |
-3.620 |
3.541 |
-55.467 |
|
Traceless |
| x | y | z |
x |
3.528 |
2.005 |
-3.620 |
y |
2.005 |
-0.524 |
3.541 |
z |
-3.620 |
3.541 |
-3.005 |
|
Polar |
3z2-r2 | -6.009 |
x2-y2 | 2.701 |
xy | 2.005 |
xz | -3.620 |
yz | 3.541 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
300.053 |
(<r2>)1/2 |
17.322 |