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 |
3621 |
3576 |
0.00 |
|
|
|
2 |
Ag |
3433 |
3390 |
0.00 |
|
|
|
3 |
Ag |
1813 |
1790 |
0.00 |
|
|
|
4 |
Ag |
1520 |
1501 |
0.00 |
|
|
|
5 |
Ag |
1362 |
1345 |
0.00 |
|
|
|
6 |
Ag |
1074 |
1060 |
0.00 |
|
|
|
7 |
Ag |
765 |
756 |
0.00 |
|
|
|
8 |
Ag |
531 |
525 |
0.00 |
|
|
|
9 |
Ag |
382 |
377 |
0.00 |
|
|
|
10 |
Au |
708 |
700 |
4.63 |
|
|
|
11 |
Au |
535 |
529 |
302.51 |
|
|
|
12 |
Au |
371 |
366 |
143.38 |
|
|
|
13 |
Au |
119 |
118 |
6.52 |
|
|
|
14 |
Bg |
819 |
809 |
0.00 |
|
|
|
15 |
Bg |
706 |
697 |
0.00 |
|
|
|
16 |
Bg |
441 |
436 |
0.00 |
|
|
|
17 |
Bu |
3621 |
3577 |
214.39 |
|
|
|
18 |
Bu |
3434 |
3392 |
140.78 |
|
|
|
19 |
Bu |
1793 |
1771 |
549.41 |
|
|
|
20 |
Bu |
1506 |
1487 |
415.39 |
|
|
|
21 |
Bu |
1295 |
1279 |
28.81 |
|
|
|
22 |
Bu |
1073 |
1060 |
25.43 |
|
|
|
23 |
Bu |
556 |
549 |
16.50 |
|
|
|
24 |
Bu |
275 |
271 |
48.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15875.8 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 15680.5 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 LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.255 |
|
|
|
2 |
C |
0.255 |
|
|
|
3 |
O |
-0.333 |
|
|
|
4 |
O |
-0.333 |
|
|
|
5 |
N |
-0.441 |
|
|
|
6 |
N |
-0.441 |
|
|
|
7 |
H |
0.254 |
|
|
|
8 |
H |
0.265 |
|
|
|
9 |
H |
0.254 |
|
|
|
10 |
H |
0.265 |
|
|
|
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 |
-31.941 |
11.742 |
0.000 |
y |
11.742 |
-30.825 |
0.000 |
z |
0.000 |
0.000 |
-35.337 |
|
Traceless |
| x | y | z |
x |
1.140 |
11.742 |
0.000 |
y |
11.742 |
2.814 |
0.000 |
z |
0.000 |
0.000 |
-3.954 |
|
Polar |
3z2-r2 | -7.907 |
x2-y2 | -1.116 |
xy | 11.742 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.968 |
0.707 |
0.000 |
y |
0.707 |
6.762 |
0.000 |
z |
0.000 |
0.000 |
3.142 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |