Vibrational Frequencies calculated at PM6
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
2845 |
3023 |
629.42 |
|
|
|
| 2 |
Σ |
2394 |
2543 |
451.30 |
|
|
|
| 3 |
Σ |
1392 |
1479 |
228.26 |
|
|
|
| 4 |
Π |
780 |
829 |
154.83 |
|
|
|
| 4 |
Π |
780 |
829 |
154.83 |
|
|
|
| 5 |
Π |
476 |
506 |
64.13 |
|
|
|
| 5 |
Π |
476 |
506 |
64.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4572.0 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 4857.3 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 PM6
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.380 |
|
|
|
| 2 |
N |
0.588 |
|
|
|
| 3 |
C |
-0.481 |
|
|
|
| 4 |
H |
0.273 |
|
|
|
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 |
-1.843 |
1.843 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.392 |
0.000 |
0.000 |
| y |
0.000 |
0.392 |
0.000 |
| z |
0.000 |
0.000 |
7.154 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |