Vibrational Frequencies calculated at HF/aug-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 |
3266 |
2974 |
0.00 |
|
|
|
2 |
Ag |
3258 |
2966 |
0.00 |
|
|
|
3 |
Ag |
3242 |
2951 |
0.00 |
|
|
|
4 |
Ag |
3183 |
2898 |
0.00 |
|
|
|
5 |
Ag |
1615 |
1471 |
0.00 |
|
|
|
6 |
Ag |
1612 |
1467 |
0.00 |
|
|
|
7 |
Ag |
1548 |
1410 |
0.00 |
|
|
|
8 |
Ag |
1521 |
1385 |
0.00 |
|
|
|
9 |
Ag |
1396 |
1271 |
0.00 |
|
|
|
10 |
Ag |
1282 |
1167 |
0.00 |
|
|
|
11 |
Ag |
1219 |
1110 |
0.00 |
|
|
|
12 |
Ag |
1119 |
1019 |
0.00 |
|
|
|
13 |
Ag |
915 |
833 |
0.00 |
|
|
|
14 |
Ag |
754 |
686 |
0.00 |
|
|
|
15 |
Ag |
507 |
461 |
0.00 |
|
|
|
16 |
Ag |
370 |
337 |
0.00 |
|
|
|
17 |
Ag |
303 |
276 |
0.00 |
|
|
|
18 |
Ag |
248 |
226 |
0.00 |
|
|
|
19 |
Au |
3274 |
2980 |
34.49 |
|
|
|
20 |
Au |
3266 |
2973 |
21.40 |
|
|
|
21 |
Au |
3244 |
2953 |
24.09 |
|
|
|
22 |
Au |
3183 |
2897 |
26.16 |
|
|
|
23 |
Au |
1616 |
1471 |
17.75 |
|
|
|
24 |
Au |
1608 |
1464 |
5.29 |
|
|
|
25 |
Au |
1546 |
1408 |
11.02 |
|
|
|
26 |
Au |
1438 |
1309 |
4.60 |
|
|
|
27 |
Au |
1334 |
1214 |
51.53 |
|
|
|
28 |
Au |
1180 |
1074 |
16.87 |
|
|
|
29 |
Au |
1103 |
1004 |
18.45 |
|
|
|
30 |
Au |
1042 |
949 |
20.60 |
|
|
|
31 |
Au |
696 |
634 |
118.00 |
|
|
|
32 |
Au |
387 |
352 |
4.40 |
|
|
|
33 |
Au |
358 |
326 |
3.05 |
|
|
|
34 |
Au |
264 |
241 |
2.94 |
|
|
|
35 |
Au |
217 |
198 |
3.28 |
|
|
|
36 |
Au |
68 |
62 |
3.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26590.4 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 24207.9 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 HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.471 |
|
|
|
2 |
Cl |
-0.471 |
|
|
|
3 |
C |
-1.038 |
|
|
|
4 |
C |
-1.038 |
|
|
|
5 |
C |
0.282 |
|
|
|
6 |
C |
0.282 |
|
|
|
7 |
H |
0.321 |
|
|
|
8 |
H |
0.321 |
|
|
|
9 |
H |
0.318 |
|
|
|
10 |
H |
0.318 |
|
|
|
11 |
H |
0.279 |
|
|
|
12 |
H |
0.279 |
|
|
|
13 |
H |
0.308 |
|
|
|
14 |
H |
0.308 |
|
|
|
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 |
-51.054 |
2.211 |
-3.975 |
y |
2.211 |
-53.812 |
4.001 |
z |
-3.975 |
4.001 |
-55.655 |
|
Traceless |
| x | y | z |
x |
3.679 |
2.211 |
-3.975 |
y |
2.211 |
-0.457 |
4.001 |
z |
-3.975 |
4.001 |
-3.222 |
|
Polar |
3z2-r2 | -6.444 |
x2-y2 | 2.757 |
xy | 2.211 |
xz | -3.975 |
yz | 4.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.116 |
-0.358 |
0.612 |
y |
-0.358 |
10.403 |
-1.947 |
z |
0.612 |
-1.947 |
11.751 |
<r2> (average value of r
2) Å
2
<r2> |
291.290 |
(<r2>)1/2 |
17.067 |