Vibrational Frequencies calculated at HSEh1PBE/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3369 |
3233 |
4.98 |
|
|
|
2 |
A1 |
1677 |
1609 |
34.25 |
|
|
|
3 |
A1 |
1466 |
1407 |
12.24 |
|
|
|
4 |
B1 |
750 |
720 |
201.91 |
|
|
|
5 |
B2 |
3416 |
3278 |
0.10 |
|
|
|
6 |
B2 |
1051 |
1008 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5864.2 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5627.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.096 |
|
|
|
2 |
N |
-0.602 |
|
|
|
3 |
H |
0.349 |
|
|
|
4 |
H |
0.349 |
|
|
|
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 |
3.771 |
3.771 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.019 |
0.000 |
0.000 |
y |
0.000 |
-11.007 |
0.000 |
z |
0.000 |
0.000 |
-13.748 |
|
Traceless |
| x | y | z |
x |
-0.641 |
0.000 |
0.000 |
y |
0.000 |
2.377 |
0.000 |
z |
0.000 |
0.000 |
-1.735 |
|
Polar |
3z2-r2 | -3.470 |
x2-y2 | -2.012 |
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 |
1.695 |
0.000 |
0.000 |
y |
0.000 |
2.470 |
0.000 |
z |
0.000 |
0.000 |
3.598 |
<r2> (average value of r
2) Å
2
<r2> |
17.020 |
(<r2>)1/2 |
4.126 |