Vibrational Frequencies calculated at LSDA/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 |
3335 |
3273 |
0.00 |
|
|
|
2 |
Ag |
1839 |
1805 |
0.00 |
|
|
|
3 |
Ag |
1484 |
1456 |
0.00 |
|
|
|
4 |
Ag |
1215 |
1192 |
0.00 |
|
|
|
5 |
Ag |
848 |
832 |
0.00 |
|
|
|
6 |
Ag |
576 |
565 |
0.00 |
|
|
|
7 |
Ag |
388 |
381 |
0.00 |
|
|
|
8 |
Au |
818 |
803 |
188.03 |
|
|
|
9 |
Au |
435 |
427 |
36.66 |
|
|
|
10 |
Au |
157 |
154 |
4.05 |
|
|
|
11 |
Bg |
821 |
806 |
0.00 |
|
|
|
12 |
Bg |
763 |
748 |
0.00 |
|
|
|
13 |
Bu |
3348 |
3285 |
339.67 |
|
|
|
14 |
Bu |
1883 |
1847 |
344.93 |
|
|
|
15 |
Bu |
1360 |
1335 |
755.62 |
|
|
|
16 |
Bu |
1241 |
1218 |
55.22 |
|
|
|
17 |
Bu |
656 |
643 |
19.25 |
|
|
|
18 |
Bu |
261 |
256 |
73.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10712.8 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 10512.5 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.468 |
|
|
|
2 |
C |
0.468 |
|
|
|
3 |
O |
-0.419 |
|
|
|
4 |
O |
-0.419 |
|
|
|
5 |
O |
-0.411 |
|
|
|
6 |
O |
-0.411 |
|
|
|
7 |
H |
0.362 |
|
|
|
8 |
H |
0.362 |
|
|
|
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 |
-30.336 |
3.063 |
0.000 |
y |
3.063 |
-40.928 |
0.000 |
z |
0.000 |
0.000 |
-31.265 |
|
Traceless |
| x | y | z |
x |
5.761 |
3.063 |
0.000 |
y |
3.063 |
-10.128 |
0.000 |
z |
0.000 |
0.000 |
4.367 |
|
Polar |
3z2-r2 | 8.734 |
x2-y2 | 10.593 |
xy | 3.063 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.441 |
-0.157 |
0.000 |
y |
-0.157 |
4.789 |
0.000 |
z |
0.000 |
0.000 |
2.362 |
<r2> (average value of r
2) Å
2
<r2> |
131.519 |
(<r2>)1/2 |
11.468 |