Vibrational Frequencies calculated at B3LYP/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 |
3695 |
3554 |
0.00 |
|
|
|
2 |
Ag |
3487 |
3354 |
0.00 |
|
|
|
3 |
Ag |
1677 |
1613 |
0.00 |
|
|
|
4 |
Ag |
1479 |
1423 |
0.00 |
|
|
|
5 |
Ag |
1353 |
1302 |
0.00 |
|
|
|
6 |
Ag |
953 |
917 |
0.00 |
|
|
|
7 |
Ag |
671 |
645 |
0.00 |
|
|
|
8 |
Ag |
420 |
404 |
0.00 |
|
|
|
9 |
Ag |
333 |
320 |
0.00 |
|
|
|
10 |
Au |
772 |
743 |
557.21 |
|
|
|
11 |
Au |
652 |
627 |
15.43 |
|
|
|
12 |
Au |
392 |
377 |
22.29 |
|
|
|
13 |
Au |
59 |
57 |
14.74 |
|
|
|
14 |
Bg |
786 |
756 |
0.00 |
|
|
|
15 |
Bg |
687 |
661 |
0.00 |
|
|
|
16 |
Bg |
648 |
623 |
0.00 |
|
|
|
17 |
Bu |
3696 |
3555 |
163.76 |
|
|
|
18 |
Bu |
3492 |
3359 |
183.79 |
|
|
|
19 |
Bu |
1654 |
1591 |
456.81 |
|
|
|
20 |
Bu |
1457 |
1401 |
231.47 |
|
|
|
21 |
Bu |
1270 |
1222 |
122.73 |
|
|
|
22 |
Bu |
819 |
788 |
61.03 |
|
|
|
23 |
Bu |
458 |
440 |
2.07 |
|
|
|
24 |
Bu |
278 |
268 |
27.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15592.1 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 14999.6 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 B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.012 |
|
|
|
2 |
C |
-0.012 |
|
|
|
3 |
S |
-0.047 |
|
|
|
4 |
S |
-0.047 |
|
|
|
5 |
N |
-0.659 |
|
|
|
6 |
N |
-0.659 |
|
|
|
7 |
H |
0.362 |
|
|
|
8 |
H |
0.355 |
|
|
|
9 |
H |
0.362 |
|
|
|
10 |
H |
0.355 |
|
|
|
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 |
-45.469 |
-13.849 |
0.000 |
y |
-13.849 |
-52.590 |
0.000 |
z |
0.000 |
0.000 |
-52.771 |
|
Traceless |
| x | y | z |
x |
7.211 |
-13.849 |
0.000 |
y |
-13.849 |
-3.470 |
0.000 |
z |
0.000 |
0.000 |
-3.741 |
|
Polar |
3z2-r2 | -7.483 |
x2-y2 | 7.121 |
xy | -13.849 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.236 |
3.655 |
0.000 |
y |
3.655 |
12.565 |
0.000 |
z |
0.000 |
0.000 |
3.898 |
<r2> (average value of r
2) Å
2
<r2> |
264.380 |
(<r2>)1/2 |
16.260 |