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 |
3502 |
3331 |
53.60 |
26.31 |
0.24 |
0.38 |
2 |
Σ |
2237 |
2128 |
2.25 |
34.76 |
0.24 |
0.39 |
3 |
Π |
778 |
740 |
37.49 |
0.09 |
0.75 |
0.86 |
3 |
Π |
778 |
740 |
37.49 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3647.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3469.1 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 HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.089 |
|
|
|
2 |
H |
0.276 |
|
|
|
3 |
N |
-0.365 |
|
|
|
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 |
-2.938 |
2.938 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.416 |
0.000 |
0.000 |
y |
0.000 |
-11.416 |
0.000 |
z |
0.000 |
0.000 |
-9.455 |
|
Traceless |
| x | y | z |
x |
-0.981 |
0.000 |
0.000 |
y |
0.000 |
-0.981 |
0.000 |
z |
0.000 |
0.000 |
1.961 |
|
Polar |
3z2-r2 | 3.922 |
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 |
1.147 |
0.000 |
0.000 |
y |
0.000 |
1.147 |
0.000 |
z |
0.000 |
0.000 |
2.948 |
<r2> (average value of r
2) Å
2
<r2> |
13.693 |
(<r2>)1/2 |
3.700 |