Vibrational Frequencies calculated at HF/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1404 |
1264 |
3.54 |
44.43 |
0.20 |
0.33 |
2 |
A1 |
735 |
662 |
15.17 |
4.04 |
0.22 |
0.36 |
3 |
B2 |
1510 |
1360 |
697.46 |
10.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1824.3 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1642.6 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.442 |
|
|
|
2 |
O |
-0.221 |
|
|
|
3 |
O |
-0.221 |
|
|
|
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 |
0.632 |
0.632 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.965 |
0.000 |
0.000 |
y |
0.000 |
-20.397 |
0.000 |
z |
0.000 |
0.000 |
-15.678 |
|
Traceless |
| x | y | z |
x |
3.073 |
0.000 |
0.000 |
y |
0.000 |
-5.075 |
0.000 |
z |
0.000 |
0.000 |
2.003 |
|
Polar |
3z2-r2 | 4.005 |
x2-y2 | 5.432 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.805 |
0.000 |
0.000 |
y |
0.000 |
4.081 |
0.000 |
z |
0.000 |
0.000 |
1.245 |
<r2> (average value of r
2) Å
2
<r2> |
31.566 |
(<r2>)1/2 |
5.618 |