Vibrational Frequencies calculated at MP2/3-21G
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 |
3190 |
3044 |
0.00 |
|
|
|
2 |
Ag |
3187 |
3042 |
0.00 |
|
|
|
3 |
Ag |
3171 |
3026 |
0.00 |
|
|
|
4 |
Ag |
3104 |
2963 |
0.00 |
|
|
|
5 |
Ag |
1594 |
1522 |
0.00 |
|
|
|
6 |
Ag |
1591 |
1519 |
0.00 |
|
|
|
7 |
Ag |
1503 |
1434 |
0.00 |
|
|
|
8 |
Ag |
1443 |
1378 |
0.00 |
|
|
|
9 |
Ag |
1317 |
1257 |
0.00 |
|
|
|
10 |
Ag |
1234 |
1178 |
0.00 |
|
|
|
11 |
Ag |
1153 |
1101 |
0.00 |
|
|
|
12 |
Ag |
1067 |
1018 |
0.00 |
|
|
|
13 |
Ag |
868 |
829 |
0.00 |
|
|
|
14 |
Ag |
682 |
651 |
0.00 |
|
|
|
15 |
Ag |
485 |
463 |
0.00 |
|
|
|
16 |
Ag |
340 |
324 |
0.00 |
|
|
|
17 |
Ag |
278 |
265 |
0.00 |
|
|
|
18 |
Ag |
247 |
236 |
0.00 |
|
|
|
19 |
Au |
3198 |
3052 |
13.92 |
|
|
|
20 |
Au |
3190 |
3045 |
7.90 |
|
|
|
21 |
Au |
3177 |
3032 |
6.22 |
|
|
|
22 |
Au |
3104 |
2962 |
9.56 |
|
|
|
23 |
Au |
1594 |
1521 |
23.53 |
|
|
|
24 |
Au |
1590 |
1518 |
9.12 |
|
|
|
25 |
Au |
1502 |
1434 |
27.66 |
|
|
|
26 |
Au |
1389 |
1326 |
1.25 |
|
|
|
27 |
Au |
1249 |
1192 |
52.91 |
|
|
|
28 |
Au |
1131 |
1080 |
15.57 |
|
|
|
29 |
Au |
1077 |
1028 |
12.88 |
|
|
|
30 |
Au |
1003 |
957 |
17.76 |
|
|
|
31 |
Au |
624 |
596 |
65.85 |
|
|
|
32 |
Au |
359 |
342 |
3.02 |
|
|
|
33 |
Au |
326 |
311 |
3.15 |
|
|
|
34 |
Au |
258 |
246 |
2.36 |
|
|
|
35 |
Au |
206 |
196 |
5.34 |
|
|
|
36 |
Au |
73 |
70 |
4.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25749.6 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 24578.0 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 MP2/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.054 |
|
|
-0.205 |
2 |
Cl |
-0.054 |
|
|
-0.195 |
3 |
C |
-0.525 |
|
|
-0.376 |
4 |
C |
-0.525 |
|
|
-0.482 |
5 |
C |
-0.335 |
|
|
0.035 |
6 |
C |
-0.335 |
|
|
-0.021 |
7 |
H |
0.216 |
|
|
0.135 |
8 |
H |
0.216 |
|
|
0.169 |
9 |
H |
0.229 |
|
|
0.163 |
10 |
H |
0.229 |
|
|
0.131 |
11 |
H |
0.208 |
|
|
0.129 |
12 |
H |
0.208 |
|
|
0.161 |
13 |
H |
0.261 |
|
|
0.187 |
14 |
H |
0.261 |
|
|
0.168 |
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 |
0.001 |
0.002 |
0.009 |
0.009 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.991 |
2.666 |
-4.609 |
y |
2.666 |
-55.291 |
4.662 |
z |
-4.609 |
4.662 |
-57.897 |
|
Traceless |
| x | y | z |
x |
4.603 |
2.666 |
-4.609 |
y |
2.666 |
-0.347 |
4.662 |
z |
-4.609 |
4.662 |
-4.256 |
|
Polar |
3z2-r2 | -8.512 |
x2-y2 | 3.300 |
xy | 2.666 |
xz | -4.609 |
yz | 4.662 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.736 |
-0.604 |
0.974 |
y |
-0.604 |
7.616 |
-2.669 |
z |
0.974 |
-2.669 |
10.364 |
<r2> (average value of r
2) Å
2
<r2> |
306.380 |
(<r2>)1/2 |
17.504 |