Vibrational Frequencies calculated at B1B95/cc-pVDZ
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 |
2432 |
2338 |
340.13 |
8.41 |
0.25 |
0.40 |
2 |
Σ |
1392 |
1338 |
55.71 |
13.47 |
0.29 |
0.45 |
3 |
Π |
630 |
606 |
9.65 |
0.37 |
0.75 |
0.86 |
3 |
Π |
630 |
606 |
9.65 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2541.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 2443.2 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.086 |
|
|
|
2 |
N |
0.347 |
|
|
|
3 |
O |
-0.260 |
|
|
|
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 |
-0.042 |
0.042 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.849 |
0.000 |
0.000 |
y |
0.000 |
-14.849 |
0.000 |
z |
0.000 |
0.000 |
-18.842 |
|
Traceless |
| x | y | z |
x |
1.996 |
0.000 |
0.000 |
y |
0.000 |
1.996 |
0.000 |
z |
0.000 |
0.000 |
-3.993 |
|
Polar |
3z2-r2 | -7.985 |
x2-y2 | 0.000 |
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 |
1.013 |
0.000 |
0.000 |
y |
0.000 |
1.013 |
0.000 |
z |
0.000 |
0.000 |
4.061 |
<r2> (average value of r
2) Å
2
<r2> |
30.007 |
(<r2>)1/2 |
5.478 |