Vibrational Frequencies calculated at PBE1PBE/6-31G*
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 |
3101 |
2947 |
0.00 |
|
|
|
2 |
Ag |
2736 |
2600 |
0.00 |
|
|
|
3 |
Ag |
1519 |
1443 |
0.00 |
|
|
|
4 |
Ag |
1364 |
1297 |
0.00 |
|
|
|
5 |
Ag |
1128 |
1072 |
0.00 |
|
|
|
6 |
Ag |
919 |
873 |
0.00 |
|
|
|
7 |
Ag |
758 |
720 |
0.00 |
|
|
|
8 |
Ag |
283 |
269 |
0.00 |
|
|
|
9 |
Au |
3176 |
3018 |
8.58 |
|
|
|
10 |
Au |
1155 |
1098 |
5.18 |
|
|
|
11 |
Au |
793 |
754 |
4.32 |
|
|
|
12 |
Au |
155 |
148 |
33.37 |
|
|
|
13 |
Au |
89 |
85 |
29.68 |
|
|
|
14 |
Bg |
3154 |
2997 |
0.00 |
|
|
|
15 |
Bg |
1321 |
1255 |
0.00 |
|
|
|
16 |
Bg |
991 |
942 |
0.00 |
|
|
|
17 |
Bg |
162 |
153 |
0.00 |
|
|
|
18 |
Bu |
3110 |
2955 |
24.10 |
|
|
|
19 |
Bu |
2736 |
2600 |
32.09 |
|
|
|
20 |
Bu |
1519 |
1444 |
6.52 |
|
|
|
21 |
Bu |
1272 |
1208 |
55.34 |
|
|
|
22 |
Bu |
909 |
863 |
5.43 |
|
|
|
23 |
Bu |
744 |
707 |
6.99 |
|
|
|
24 |
Bu |
202 |
192 |
9.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16646.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 15819.5 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.492 |
|
|
|
2 |
C |
-0.492 |
|
|
|
3 |
S |
-0.075 |
|
|
|
4 |
S |
-0.075 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.117 |
|
|
|
7 |
H |
0.225 |
|
|
|
8 |
H |
0.225 |
|
|
|
9 |
H |
0.225 |
|
|
|
10 |
H |
0.225 |
|
|
|
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 |
-39.976 |
7.497 |
0.000 |
y |
7.497 |
-39.410 |
0.000 |
z |
0.000 |
0.000 |
-42.902 |
|
Traceless |
| x | y | z |
x |
1.180 |
7.497 |
0.000 |
y |
7.497 |
2.028 |
0.000 |
z |
0.000 |
0.000 |
-3.208 |
|
Polar |
3z2-r2 | -6.417 |
x2-y2 | -0.566 |
xy | 7.497 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.006 |
-0.473 |
0.000 |
y |
-0.473 |
10.753 |
0.000 |
z |
0.000 |
0.000 |
5.633 |
<r2> (average value of r
2) Å
2
<r2> |
213.372 |
(<r2>)1/2 |
14.607 |