Vibrational Frequencies calculated at HF/daug-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 |
3267 |
2955 |
0.00 |
|
|
|
2 |
Ag |
3258 |
2947 |
0.00 |
|
|
|
3 |
Ag |
3242 |
2933 |
0.00 |
|
|
|
4 |
Ag |
3184 |
2880 |
0.00 |
|
|
|
5 |
Ag |
1615 |
1461 |
0.00 |
|
|
|
6 |
Ag |
1611 |
1458 |
0.00 |
|
|
|
7 |
Ag |
1548 |
1400 |
0.00 |
|
|
|
8 |
Ag |
1521 |
1376 |
0.00 |
|
|
|
9 |
Ag |
1395 |
1262 |
0.00 |
|
|
|
10 |
Ag |
1281 |
1159 |
0.00 |
|
|
|
11 |
Ag |
1219 |
1103 |
0.00 |
|
|
|
12 |
Ag |
1119 |
1012 |
0.00 |
|
|
|
13 |
Ag |
915 |
827 |
0.00 |
|
|
|
14 |
Ag |
754 |
682 |
0.00 |
|
|
|
15 |
Ag |
507 |
458 |
0.00 |
|
|
|
16 |
Ag |
370 |
335 |
0.00 |
|
|
|
17 |
Ag |
303 |
274 |
0.00 |
|
|
|
18 |
Ag |
248 |
224 |
0.00 |
|
|
|
19 |
Au |
3274 |
2962 |
34.74 |
|
|
|
20 |
Au |
3266 |
2955 |
20.90 |
|
|
|
21 |
Au |
3244 |
2934 |
24.09 |
|
|
|
22 |
Au |
3183 |
2879 |
26.17 |
|
|
|
23 |
Au |
1616 |
1461 |
17.77 |
|
|
|
24 |
Au |
1608 |
1455 |
5.25 |
|
|
|
25 |
Au |
1546 |
1398 |
11.06 |
|
|
|
26 |
Au |
1438 |
1301 |
4.59 |
|
|
|
27 |
Au |
1333 |
1206 |
51.60 |
|
|
|
28 |
Au |
1180 |
1067 |
16.83 |
|
|
|
29 |
Au |
1103 |
998 |
18.47 |
|
|
|
30 |
Au |
1042 |
943 |
20.52 |
|
|
|
31 |
Au |
695 |
629 |
118.43 |
|
|
|
32 |
Au |
387 |
350 |
4.42 |
|
|
|
33 |
Au |
358 |
324 |
3.05 |
|
|
|
34 |
Au |
265 |
239 |
2.93 |
|
|
|
35 |
Au |
217 |
197 |
3.30 |
|
|
|
36 |
Au |
68 |
62 |
3.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26588.0 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 24051.5 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.813 |
|
|
|
2 |
Cl |
-0.813 |
|
|
|
3 |
C |
-1.558 |
|
|
|
4 |
C |
-1.558 |
|
|
|
5 |
C |
0.578 |
|
|
|
6 |
C |
0.578 |
|
|
|
7 |
H |
0.324 |
|
|
|
8 |
H |
0.324 |
|
|
|
9 |
H |
0.497 |
|
|
|
10 |
H |
0.497 |
|
|
|
11 |
H |
0.412 |
|
|
|
12 |
H |
0.412 |
|
|
|
13 |
H |
0.560 |
|
|
|
14 |
H |
0.560 |
|
|
|
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 |
-51.049 |
2.210 |
-3.980 |
y |
2.210 |
-53.799 |
4.014 |
z |
-3.980 |
4.014 |
-55.667 |
|
Traceless |
| x | y | z |
x |
3.685 |
2.210 |
-3.980 |
y |
2.210 |
-0.441 |
4.014 |
z |
-3.980 |
4.014 |
-3.243 |
|
Polar |
3z2-r2 | -6.487 |
x2-y2 | 2.751 |
xy | 2.210 |
xz | -3.980 |
yz | 4.014 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.133 |
-0.357 |
0.610 |
y |
-0.357 |
10.418 |
-1.943 |
z |
0.610 |
-1.943 |
11.766 |
<r2> (average value of r
2) Å
2
<r2> |
291.323 |
(<r2>)1/2 |
17.068 |