Vibrational Frequencies calculated at LSDA/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 |
A' |
1598 |
1572 |
134.32 |
|
|
|
| 2 |
A' |
1177 |
1158 |
185.39 |
|
|
|
| 3 |
A' |
1064 |
1047 |
15.74 |
|
|
|
| 4 |
A' |
787 |
774 |
69.03 |
|
|
|
| 5 |
A' |
616 |
606 |
0.06 |
|
|
|
| 6 |
A' |
438 |
431 |
2.05 |
|
|
|
| 7 |
A' |
255 |
251 |
0.34 |
|
|
|
| 8 |
A" |
626 |
615 |
6.98 |
|
|
|
| 9 |
A" |
170 |
168 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3365.9 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 3310.7 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.479 |
|
|
|
| 2 |
O |
-0.020 |
|
|
|
| 3 |
O |
-0.201 |
|
|
|
| 4 |
O |
-0.204 |
|
|
|
| 5 |
F |
-0.055 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.028 |
0.167 |
0.000 |
0.169 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.949 |
0.482 |
0.000 |
| y |
0.482 |
-26.342 |
0.000 |
| z |
0.000 |
0.000 |
-24.200 |
|
| Traceless |
| | x | y | z |
| x |
-1.678 |
0.482 |
0.000 |
| y |
0.482 |
-0.767 |
0.000 |
| z |
0.000 |
0.000 |
2.445 |
|
| Polar |
| 3z2-r2 | 4.891 |
| x2-y2 | -0.607 |
| xy | 0.482 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.533 |
-0.620 |
0.000 |
| y |
-0.620 |
4.509 |
0.000 |
| z |
0.000 |
0.000 |
0.688 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |