Vibrational Frequencies calculated at HSEh1PBE/3-21G
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 |
3181 |
3064 |
0.00 |
|
|
|
2 |
Ag |
3172 |
3056 |
0.00 |
|
|
|
3 |
Ag |
3160 |
3044 |
0.00 |
|
|
|
4 |
Ag |
3087 |
2974 |
0.00 |
|
|
|
5 |
Ag |
1552 |
1495 |
0.00 |
|
|
|
6 |
Ag |
1551 |
1494 |
0.00 |
|
|
|
7 |
Ag |
1469 |
1415 |
0.00 |
|
|
|
8 |
Ag |
1422 |
1370 |
0.00 |
|
|
|
9 |
Ag |
1282 |
1235 |
0.00 |
|
|
|
10 |
Ag |
1218 |
1173 |
0.00 |
|
|
|
11 |
Ag |
1159 |
1117 |
0.00 |
|
|
|
12 |
Ag |
1053 |
1015 |
0.00 |
|
|
|
13 |
Ag |
875 |
843 |
0.00 |
|
|
|
14 |
Ag |
673 |
648 |
0.00 |
|
|
|
15 |
Ag |
487 |
469 |
0.00 |
|
|
|
16 |
Ag |
340 |
327 |
0.00 |
|
|
|
17 |
Ag |
280 |
270 |
0.00 |
|
|
|
18 |
Ag |
245 |
236 |
0.00 |
|
|
|
19 |
Au |
3193 |
3076 |
8.19 |
|
|
|
20 |
Au |
3176 |
3059 |
7.81 |
|
|
|
21 |
Au |
3163 |
3047 |
4.12 |
|
|
|
22 |
Au |
3087 |
2974 |
7.42 |
|
|
|
23 |
Au |
1553 |
1496 |
27.95 |
|
|
|
24 |
Au |
1547 |
1490 |
18.33 |
|
|
|
25 |
Au |
1469 |
1415 |
52.41 |
|
|
|
26 |
Au |
1359 |
1309 |
1.21 |
|
|
|
27 |
Au |
1221 |
1176 |
48.93 |
|
|
|
28 |
Au |
1123 |
1082 |
16.62 |
|
|
|
29 |
Au |
1064 |
1024 |
27.82 |
|
|
|
30 |
Au |
1012 |
975 |
28.31 |
|
|
|
31 |
Au |
628 |
605 |
92.87 |
|
|
|
32 |
Au |
357 |
343 |
4.07 |
|
|
|
33 |
Au |
328 |
316 |
3.59 |
|
|
|
34 |
Au |
255 |
245 |
3.03 |
|
|
|
35 |
Au |
206 |
198 |
6.20 |
|
|
|
36 |
Au |
76 |
74 |
5.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25510.4 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 24574.1 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 HSEh1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.035 |
|
|
|
2 |
Cl |
-0.035 |
|
|
|
3 |
C |
-0.603 |
|
|
|
4 |
C |
-0.603 |
|
|
|
5 |
C |
-0.407 |
|
|
|
6 |
C |
-0.407 |
|
|
|
7 |
H |
0.247 |
|
|
|
8 |
H |
0.247 |
|
|
|
9 |
H |
0.261 |
|
|
|
10 |
H |
0.261 |
|
|
|
11 |
H |
0.240 |
|
|
|
12 |
H |
0.240 |
|
|
|
13 |
H |
0.298 |
|
|
|
14 |
H |
0.298 |
|
|
|
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 |
-50.289 |
2.770 |
-4.794 |
y |
2.770 |
-53.863 |
4.840 |
z |
-4.794 |
4.840 |
-56.866 |
|
Traceless |
| x | y | z |
x |
5.076 |
2.770 |
-4.794 |
y |
2.770 |
-0.285 |
4.840 |
z |
-4.794 |
4.840 |
-4.790 |
|
Polar |
3z2-r2 | -9.581 |
x2-y2 | 3.574 |
xy | 2.770 |
xz | -4.794 |
yz | 4.840 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.052 |
-0.555 |
0.899 |
y |
-0.555 |
7.686 |
-2.602 |
z |
0.899 |
-2.602 |
10.267 |
<r2> (average value of r
2) Å
2
<r2> |
298.540 |
(<r2>)1/2 |
17.278 |