Vibrational Frequencies calculated at B1B95/6-31G**
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 |
3093 |
2954 |
0.00 |
|
|
|
2 |
Ag |
2735 |
2611 |
0.00 |
|
|
|
3 |
Ag |
1500 |
1432 |
0.00 |
|
|
|
4 |
Ag |
1341 |
1281 |
0.00 |
|
|
|
5 |
Ag |
1116 |
1066 |
0.00 |
|
|
|
6 |
Ag |
906 |
865 |
0.00 |
|
|
|
7 |
Ag |
748 |
714 |
0.00 |
|
|
|
8 |
Ag |
278 |
266 |
0.00 |
|
|
|
9 |
Au |
3171 |
3027 |
9.54 |
|
|
|
10 |
Au |
1137 |
1085 |
4.74 |
|
|
|
11 |
Au |
783 |
747 |
3.74 |
|
|
|
12 |
Au |
180 |
172 |
42.15 |
|
|
|
13 |
Au |
94 |
90 |
16.21 |
|
|
|
14 |
Bg |
3149 |
3007 |
0.00 |
|
|
|
15 |
Bg |
1303 |
1244 |
0.00 |
|
|
|
16 |
Bg |
976 |
931 |
0.00 |
|
|
|
17 |
Bg |
184 |
176 |
0.00 |
|
|
|
18 |
Bu |
3102 |
2962 |
24.52 |
|
|
|
19 |
Bu |
2735 |
2612 |
20.35 |
|
|
|
20 |
Bu |
1499 |
1432 |
5.46 |
|
|
|
21 |
Bu |
1249 |
1193 |
54.66 |
|
|
|
22 |
Bu |
897 |
856 |
5.04 |
|
|
|
23 |
Bu |
733 |
700 |
7.58 |
|
|
|
24 |
Bu |
196 |
187 |
8.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16552.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15804.2 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.389 |
|
|
|
2 |
C |
-0.389 |
|
|
|
3 |
S |
-0.039 |
|
|
|
4 |
S |
-0.039 |
|
|
|
5 |
H |
0.076 |
|
|
|
6 |
H |
0.076 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.176 |
|
|
|
10 |
H |
0.176 |
|
|
|
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 |
-39.706 |
7.251 |
0.000 |
y |
7.251 |
-39.268 |
0.000 |
z |
0.000 |
0.000 |
-42.599 |
|
Traceless |
| x | y | z |
x |
1.228 |
7.251 |
0.000 |
y |
7.251 |
1.885 |
0.000 |
z |
0.000 |
0.000 |
-3.113 |
|
Polar |
3z2-r2 | -6.225 |
x2-y2 | -0.438 |
xy | 7.251 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.065 |
-0.491 |
0.000 |
y |
-0.491 |
10.883 |
0.000 |
z |
0.000 |
0.000 |
5.696 |
<r2> (average value of r
2) Å
2
<r2> |
213.081 |
(<r2>)1/2 |
14.597 |