Vibrational Frequencies calculated at B2PLYP/3-21G
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 |
3612 |
3612 |
0.00 |
|
|
|
2 |
Ag |
3409 |
3409 |
0.00 |
|
|
|
3 |
Ag |
1678 |
1678 |
0.00 |
|
|
|
4 |
Ag |
1468 |
1468 |
0.00 |
|
|
|
5 |
Ag |
1345 |
1345 |
0.00 |
|
|
|
6 |
Ag |
927 |
927 |
0.00 |
|
|
|
7 |
Ag |
660 |
660 |
0.00 |
|
|
|
8 |
Ag |
423 |
423 |
0.00 |
|
|
|
9 |
Ag |
335 |
335 |
0.00 |
|
|
|
10 |
Au |
759 |
759 |
526.39 |
|
|
|
11 |
Au |
665 |
665 |
16.31 |
|
|
|
12 |
Au |
400 |
400 |
28.37 |
|
|
|
13 |
Au |
66 |
66 |
15.91 |
|
|
|
14 |
Bg |
785 |
785 |
0.00 |
|
|
|
15 |
Bg |
689 |
689 |
0.00 |
|
|
|
16 |
Bg |
662 |
662 |
0.00 |
|
|
|
17 |
Bu |
3613 |
3613 |
195.44 |
|
|
|
18 |
Bu |
3415 |
3415 |
240.28 |
|
|
|
19 |
Bu |
1659 |
1659 |
393.22 |
|
|
|
20 |
Bu |
1449 |
1449 |
250.37 |
|
|
|
21 |
Bu |
1281 |
1281 |
106.13 |
|
|
|
22 |
Bu |
809 |
809 |
53.53 |
|
|
|
23 |
Bu |
456 |
456 |
3.28 |
|
|
|
24 |
Bu |
291 |
291 |
27.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15427.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15427.6 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.045 |
|
|
|
2 |
C |
-0.045 |
|
|
|
3 |
S |
0.019 |
|
|
|
4 |
S |
0.019 |
|
|
|
5 |
N |
-0.701 |
|
|
|
6 |
N |
-0.701 |
|
|
|
7 |
H |
0.369 |
|
|
|
8 |
H |
0.358 |
|
|
|
9 |
H |
0.369 |
|
|
|
10 |
H |
0.358 |
|
|
|
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 |
-45.257 |
-14.226 |
0.000 |
y |
-14.226 |
-52.997 |
0.000 |
z |
0.000 |
0.000 |
-53.277 |
|
Traceless |
| x | y | z |
x |
7.880 |
-14.226 |
0.000 |
y |
-14.226 |
-3.730 |
0.000 |
z |
0.000 |
0.000 |
-4.150 |
|
Polar |
3z2-r2 | -8.300 |
x2-y2 | 7.740 |
xy | -14.226 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.632 |
3.728 |
0.000 |
y |
3.728 |
11.598 |
0.000 |
z |
0.000 |
0.000 |
3.175 |
<r2> (average value of r
2) Å
2
<r2> |
264.210 |
(<r2>)1/2 |
16.255 |