Vibrational Frequencies calculated at HSEh1PBE/6-31G*
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 |
1571 |
1494 |
0.86 |
39.48 |
0.28 |
0.43 |
2 |
Σ |
1314 |
1250 |
13.17 |
17.54 |
0.37 |
0.54 |
3 |
Π |
398 |
378 |
7.45 |
0.01 |
0.75 |
0.86 |
3 |
Π |
398 |
378 |
7.45 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1839.9 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1749.7 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 HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.049 |
|
|
|
2 |
N |
0.034 |
|
|
|
3 |
N |
-0.084 |
|
|
|
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 |
0.641 |
0.641 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.613 |
0.000 |
0.000 |
y |
0.000 |
-15.613 |
0.000 |
z |
0.000 |
0.000 |
-20.803 |
|
Traceless |
| x | y | z |
x |
2.595 |
0.000 |
0.000 |
y |
0.000 |
2.595 |
0.000 |
z |
0.000 |
0.000 |
-5.190 |
|
Polar |
3z2-r2 | -10.381 |
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 |
1.895 |
0.000 |
0.000 |
y |
0.000 |
1.895 |
0.000 |
z |
0.000 |
0.000 |
5.291 |
<r2> (average value of r
2) Å
2
<r2> |
30.150 |
(<r2>)1/2 |
5.491 |