Vibrational Frequencies calculated at LSDA/6-311G**
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 |
3581 |
3537 |
0.00 |
|
|
|
2 |
Ag |
3232 |
3192 |
0.00 |
|
|
|
3 |
Ag |
1595 |
1576 |
0.00 |
|
|
|
4 |
Ag |
1377 |
1360 |
0.00 |
|
|
|
5 |
Ag |
1292 |
1276 |
0.00 |
|
|
|
6 |
Ag |
922 |
910 |
0.00 |
|
|
|
7 |
Ag |
688 |
679 |
0.00 |
|
|
|
8 |
Ag |
407 |
402 |
0.00 |
|
|
|
9 |
Ag |
335 |
331 |
0.00 |
|
|
|
10 |
Au |
697 |
688 |
42.86 |
|
|
|
11 |
Au |
535 |
529 |
260.31 |
|
|
|
12 |
Au |
377 |
373 |
58.82 |
|
|
|
13 |
Au |
63 |
63 |
6.66 |
|
|
|
14 |
Bg |
726 |
717 |
0.00 |
|
|
|
15 |
Bg |
658 |
650 |
0.00 |
|
|
|
16 |
Bg |
513 |
507 |
0.00 |
|
|
|
17 |
Bu |
3583 |
3539 |
229.73 |
|
|
|
18 |
Bu |
3245 |
3205 |
374.55 |
|
|
|
19 |
Bu |
1544 |
1525 |
507.87 |
|
|
|
20 |
Bu |
1396 |
1379 |
269.87 |
|
|
|
21 |
Bu |
1197 |
1182 |
120.27 |
|
|
|
22 |
Bu |
870 |
859 |
40.05 |
|
|
|
23 |
Bu |
444 |
439 |
5.11 |
|
|
|
24 |
Bu |
289 |
285 |
33.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14782.2 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 14600.3 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 LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.051 |
|
|
|
2 |
C |
-0.051 |
|
|
|
3 |
S |
-0.116 |
|
|
|
4 |
S |
-0.116 |
|
|
|
5 |
N |
-0.370 |
|
|
|
6 |
N |
-0.370 |
|
|
|
7 |
H |
0.261 |
|
|
|
8 |
H |
0.276 |
|
|
|
9 |
H |
0.261 |
|
|
|
10 |
H |
0.276 |
|
|
|
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 |
-45.306 |
-11.813 |
0.000 |
y |
-11.813 |
-51.603 |
0.000 |
z |
0.000 |
0.000 |
-53.367 |
|
Traceless |
| x | y | z |
x |
7.179 |
-11.813 |
0.000 |
y |
-11.813 |
-2.266 |
0.000 |
z |
0.000 |
0.000 |
-4.913 |
|
Polar |
3z2-r2 | -9.826 |
x2-y2 | 6.297 |
xy | -11.813 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.962 |
3.223 |
0.000 |
y |
3.223 |
14.342 |
0.000 |
z |
0.000 |
0.000 |
4.641 |
<r2> (average value of r
2) Å
2
<r2> |
252.559 |
(<r2>)1/2 |
15.892 |