Vibrational Frequencies calculated at HSEh1PBE/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2714 |
2605 |
157.88 |
169.87 |
0.34 |
0.51 |
2 |
A' |
1554 |
1492 |
27.45 |
19.78 |
0.69 |
0.82 |
3 |
A' |
1403 |
1347 |
22.34 |
9.38 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2835.9 cm
-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 2722.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.280 |
|
|
|
2 |
N |
-0.025 |
|
|
|
3 |
O |
-0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.638 |
0.974 |
0.000 |
1.906 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.655 |
-1.526 |
0.000 |
y |
-1.526 |
-11.765 |
0.000 |
z |
0.000 |
0.000 |
-10.205 |
|
Traceless |
| x | y | z |
x |
0.330 |
-1.526 |
0.000 |
y |
-1.526 |
-1.335 |
0.000 |
z |
0.000 |
0.000 |
1.004 |
|
Polar |
3z2-r2 | 2.009 |
x2-y2 | 1.110 |
xy | -1.526 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.202 |
-0.485 |
0.000 |
y |
-0.485 |
1.960 |
0.000 |
z |
0.000 |
0.000 |
0.590 |
<r2> (average value of r
2) Å
2
<r2> |
14.565 |
(<r2>)1/2 |
3.816 |