Vibrational Frequencies calculated at B3LYP/TZVP
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 |
2349 |
2268 |
382.96 |
13.07 |
0.23 |
0.38 |
2 |
Σ |
1326 |
1280 |
68.24 |
15.69 |
0.23 |
0.38 |
3 |
Π |
587 |
567 |
6.32 |
0.40 |
0.75 |
0.86 |
3 |
Π |
587 |
567 |
6.32 |
0.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2425.0 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 2341.1 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.236 |
|
|
|
2 |
N |
0.428 |
|
|
|
3 |
O |
-0.192 |
|
|
|
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 |
-0.123 |
0.123 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.255 |
0.000 |
0.000 |
y |
0.000 |
-15.255 |
0.000 |
z |
0.000 |
0.000 |
-19.669 |
|
Traceless |
| x | y | z |
x |
2.207 |
0.000 |
0.000 |
y |
0.000 |
2.207 |
0.000 |
z |
0.000 |
0.000 |
-4.414 |
|
Polar |
3z2-r2 | -8.828 |
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 |
1.282 |
0.000 |
0.000 |
y |
0.000 |
1.282 |
0.000 |
z |
0.000 |
0.000 |
4.628 |
<r2> (average value of r
2) Å
2
<r2> |
30.377 |
(<r2>)1/2 |
5.512 |