Vibrational Frequencies calculated at HF/LANL2DZ
| 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' |
1622 |
1460 |
639.13 |
|
|
|
| 2 |
A' |
1345 |
1210 |
233.61 |
|
|
|
| 3 |
A' |
1164 |
1048 |
4.67 |
|
|
|
| 4 |
A' |
915 |
823 |
185.57 |
|
|
|
| 5 |
A' |
726 |
654 |
21.35 |
|
|
|
| 6 |
A' |
564 |
507 |
0.51 |
|
|
|
| 7 |
A' |
346 |
312 |
2.36 |
|
|
|
| 8 |
A" |
743 |
669 |
22.39 |
|
|
|
| 9 |
A" |
108 |
97 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3766.9 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 3389.8 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 HF/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.523 |
|
|
|
| 2 |
O |
0.013 |
|
|
|
| 3 |
O |
-0.209 |
|
|
|
| 4 |
O |
-0.227 |
|
|
|
| 5 |
F |
-0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.284 |
-0.702 |
0.000 |
0.757 |
| 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 |
4.412 |
-1.125 |
0.000 |
| y |
-1.125 |
4.669 |
0.000 |
| z |
0.000 |
0.000 |
1.009 |
<r2> (average value of r
2) Å
2
| <r2> |
92.103 |
| (<r2>)1/2 |
9.597 |