Vibrational Frequencies calculated at B3LYP/TZVP
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 |
3131 |
3023 |
0.00 |
|
|
|
2 |
Ag |
3125 |
3017 |
0.00 |
|
|
|
3 |
Ag |
3097 |
2990 |
0.00 |
|
|
|
4 |
Ag |
3053 |
2947 |
0.00 |
|
|
|
5 |
Ag |
1497 |
1446 |
0.00 |
|
|
|
6 |
Ag |
1497 |
1445 |
0.00 |
|
|
|
7 |
Ag |
1424 |
1375 |
0.00 |
|
|
|
8 |
Ag |
1400 |
1352 |
0.00 |
|
|
|
9 |
Ag |
1281 |
1236 |
0.00 |
|
|
|
10 |
Ag |
1181 |
1140 |
0.00 |
|
|
|
11 |
Ag |
1137 |
1098 |
0.00 |
|
|
|
12 |
Ag |
1032 |
996 |
0.00 |
|
|
|
13 |
Ag |
846 |
817 |
0.00 |
|
|
|
14 |
Ag |
684 |
660 |
0.00 |
|
|
|
15 |
Ag |
477 |
461 |
0.00 |
|
|
|
16 |
Ag |
339 |
327 |
0.00 |
|
|
|
17 |
Ag |
277 |
267 |
0.00 |
|
|
|
18 |
Ag |
230 |
222 |
0.00 |
|
|
|
19 |
Au |
3132 |
3024 |
18.30 |
|
|
|
20 |
Au |
3129 |
3021 |
29.87 |
|
|
|
21 |
Au |
3109 |
3001 |
4.42 |
|
|
|
22 |
Au |
3052 |
2946 |
18.31 |
|
|
|
23 |
Au |
1499 |
1447 |
18.04 |
|
|
|
24 |
Au |
1493 |
1441 |
10.49 |
|
|
|
25 |
Au |
1424 |
1374 |
21.56 |
|
|
|
26 |
Au |
1330 |
1284 |
2.94 |
|
|
|
27 |
Au |
1227 |
1185 |
39.89 |
|
|
|
28 |
Au |
1096 |
1058 |
12.27 |
|
|
|
29 |
Au |
1026 |
990 |
20.75 |
|
|
|
30 |
Au |
978 |
944 |
21.42 |
|
|
|
31 |
Au |
628 |
606 |
91.61 |
|
|
|
32 |
Au |
356 |
344 |
3.66 |
|
|
|
33 |
Au |
334 |
322 |
3.45 |
|
|
|
34 |
Au |
244 |
235 |
2.85 |
|
|
|
35 |
Au |
203 |
196 |
3.75 |
|
|
|
36 |
Au |
66 |
64 |
3.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25015.0 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 24149.5 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.148 |
|
|
|
2 |
Cl |
-0.148 |
|
|
|
3 |
C |
-0.325 |
|
|
|
4 |
C |
-0.325 |
|
|
|
5 |
C |
-0.106 |
|
|
|
6 |
C |
-0.106 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.134 |
|
|
|
10 |
H |
0.134 |
|
|
|
11 |
H |
0.124 |
|
|
|
12 |
H |
0.124 |
|
|
|
13 |
H |
0.178 |
|
|
|
14 |
H |
0.178 |
|
|
|
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 |
-50.960 |
2.071 |
-3.760 |
y |
2.071 |
-53.763 |
3.697 |
z |
-3.760 |
3.697 |
-55.407 |
|
Traceless |
| x | y | z |
x |
3.625 |
2.071 |
-3.760 |
y |
2.071 |
-0.580 |
3.697 |
z |
-3.760 |
3.697 |
-3.045 |
|
Polar |
3z2-r2 | -6.091 |
x2-y2 | 2.803 |
xy | 2.071 |
xz | -3.760 |
yz | 3.697 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.509 |
-0.408 |
0.624 |
y |
-0.408 |
9.707 |
-2.285 |
z |
0.624 |
-2.285 |
11.472 |
<r2> (average value of r
2) Å
2
<r2> |
295.752 |
(<r2>)1/2 |
17.197 |