Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ
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 |
3182 |
3061 |
44.20 |
|
|
|
2 |
A1 |
1725 |
1660 |
9.12 |
|
|
|
3 |
A1 |
1347 |
1296 |
2.92 |
|
|
|
4 |
A2 |
1286 |
1237 |
0.00 |
|
|
|
5 |
B2 |
3073 |
2956 |
115.49 |
|
|
|
6 |
B2 |
1557 |
1498 |
65.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6085.2 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 5853.3 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.098 |
|
|
|
2 |
N |
-0.098 |
|
|
|
3 |
H |
0.098 |
|
|
|
4 |
H |
0.098 |
|
|
|
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 |
2.804 |
2.804 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.675 |
0.000 |
0.000 |
y |
0.000 |
-12.242 |
0.000 |
z |
0.000 |
0.000 |
-11.381 |
|
Traceless |
| x | y | z |
x |
0.136 |
0.000 |
0.000 |
y |
0.000 |
-0.714 |
0.000 |
z |
0.000 |
0.000 |
0.577 |
|
Polar |
3z2-r2 | 1.155 |
x2-y2 | 0.566 |
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 |
1.050 |
0.000 |
0.000 |
y |
0.000 |
3.024 |
0.000 |
z |
0.000 |
0.000 |
2.011 |
<r2> (average value of r
2) Å
2
<r2> |
16.390 |
(<r2>)1/2 |
4.048 |