Vibrational Frequencies calculated at B1B95/cc-pVDZ
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 |
3099 |
2979 |
0.00 |
|
|
|
2 |
Ag |
3060 |
2942 |
0.00 |
|
|
|
3 |
Ag |
1465 |
1409 |
0.00 |
|
|
|
4 |
Ag |
1462 |
1405 |
0.00 |
|
|
|
5 |
Ag |
1384 |
1330 |
0.00 |
|
|
|
6 |
Ag |
1267 |
1218 |
0.00 |
|
|
|
7 |
Ag |
1103 |
1060 |
0.00 |
|
|
|
8 |
Ag |
1058 |
1017 |
0.00 |
|
|
|
9 |
Ag |
774 |
744 |
0.00 |
|
|
|
10 |
Ag |
324 |
311 |
0.00 |
|
|
|
11 |
Ag |
222 |
214 |
0.00 |
|
|
|
12 |
Au |
3168 |
3045 |
24.78 |
|
|
|
13 |
Au |
3120 |
2999 |
16.64 |
|
|
|
14 |
Au |
1298 |
1247 |
1.26 |
|
|
|
15 |
Au |
1110 |
1067 |
1.39 |
|
|
|
16 |
Au |
887 |
852 |
0.69 |
|
|
|
17 |
Au |
750 |
721 |
4.95 |
|
|
|
18 |
Au |
113 |
109 |
1.28 |
|
|
|
19 |
Au |
61 |
59 |
4.41 |
|
|
|
20 |
Bg |
3166 |
3043 |
0.00 |
|
|
|
21 |
Bg |
3101 |
2981 |
0.00 |
|
|
|
22 |
Bg |
1305 |
1254 |
0.00 |
|
|
|
23 |
Bg |
1242 |
1194 |
0.00 |
|
|
|
24 |
Bg |
1056 |
1015 |
0.00 |
|
|
|
25 |
Bg |
776 |
746 |
0.00 |
|
|
|
26 |
Bg |
151 |
145 |
0.00 |
|
|
|
27 |
Bu |
3100 |
2980 |
41.79 |
|
|
|
28 |
Bu |
3067 |
2948 |
20.37 |
|
|
|
29 |
Bu |
1478 |
1420 |
6.33 |
|
|
|
30 |
Bu |
1462 |
1405 |
1.12 |
|
|
|
31 |
Bu |
1326 |
1275 |
56.42 |
|
|
|
32 |
Bu |
1207 |
1160 |
12.22 |
|
|
|
33 |
Bu |
1060 |
1019 |
15.56 |
|
|
|
34 |
Bu |
748 |
719 |
77.25 |
|
|
|
35 |
Bu |
415 |
399 |
13.66 |
|
|
|
36 |
Bu |
99 |
95 |
4.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25240.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 24261.0 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.133 |
|
|
|
2 |
Cl |
-0.133 |
|
|
|
3 |
C |
-0.079 |
|
|
|
4 |
C |
-0.079 |
|
|
|
5 |
C |
-0.040 |
|
|
|
6 |
C |
-0.040 |
|
|
|
7 |
H |
0.081 |
|
|
|
8 |
H |
0.081 |
|
|
|
9 |
H |
0.081 |
|
|
|
10 |
H |
0.081 |
|
|
|
11 |
H |
0.045 |
|
|
|
12 |
H |
0.045 |
|
|
|
13 |
H |
0.045 |
|
|
|
14 |
H |
0.045 |
|
|
|
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 |
-49.880 |
-4.033 |
0.000 |
y |
-4.033 |
-67.112 |
0.000 |
z |
0.000 |
0.000 |
-50.034 |
|
Traceless |
| x | y | z |
x |
8.693 |
-4.033 |
0.000 |
y |
-4.033 |
-17.156 |
0.000 |
z |
0.000 |
0.000 |
8.463 |
|
Polar |
3z2-r2 | 16.925 |
x2-y2 | 17.232 |
xy | -4.033 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.265 |
1.325 |
0.000 |
y |
1.325 |
13.347 |
0.000 |
z |
0.000 |
0.000 |
7.136 |
<r2> (average value of r
2) Å
2
<r2> |
515.795 |
(<r2>)1/2 |
22.711 |