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 |
1523 |
1471 |
0.29 |
56.99 |
0.26 |
0.42 |
2 |
Σ |
1276 |
1232 |
17.04 |
13.77 |
0.39 |
0.56 |
3 |
Π |
378 |
365 |
6.19 |
0.04 |
0.75 |
0.86 |
3 |
Π |
378 |
365 |
6.19 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1777.7 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 1716.1 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 |
C |
-0.100 |
|
|
|
2 |
N |
0.199 |
|
|
|
3 |
N |
-0.099 |
|
|
|
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 |
0.726 |
0.726 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.013 |
0.000 |
0.000 |
y |
0.000 |
-16.013 |
0.000 |
z |
0.000 |
0.000 |
-21.745 |
|
Traceless |
| x | y | z |
x |
2.866 |
0.000 |
0.000 |
y |
0.000 |
2.866 |
0.000 |
z |
0.000 |
0.000 |
-5.732 |
|
Polar |
3z2-r2 | -11.465 |
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 |
2.303 |
0.000 |
0.000 |
y |
0.000 |
2.303 |
0.000 |
z |
0.000 |
0.000 |
5.913 |
<r2> (average value of r
2) Å
2
<r2> |
30.353 |
(<r2>)1/2 |
5.509 |