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 |
3690 |
3554 |
59.42 |
|
|
|
2 |
A |
3459 |
3332 |
15.86 |
|
|
|
3 |
A |
1596 |
1538 |
61.04 |
|
|
|
4 |
A |
1390 |
1339 |
51.43 |
|
|
|
5 |
A |
1156 |
1114 |
92.48 |
|
|
|
6 |
A |
1002 |
965 |
84.68 |
|
|
|
7 |
A |
721 |
695 |
30.04 |
|
|
|
8 |
A |
575 |
554 |
1.21 |
|
|
|
9 |
A |
427 |
412 |
327.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7008.1 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 6750.9 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 |
O |
-0.339 |
|
|
|
2 |
N |
0.169 |
|
|
|
3 |
N |
-0.526 |
|
|
|
4 |
H |
0.338 |
|
|
|
5 |
H |
0.358 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.604 |
0.839 |
0.005 |
3.700 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.903 |
0.351 |
0.009 |
y |
0.351 |
-16.250 |
0.001 |
z |
0.009 |
0.001 |
-17.149 |
|
Traceless |
| x | y | z |
x |
1.796 |
0.351 |
0.009 |
y |
0.351 |
-0.224 |
0.001 |
z |
0.009 |
0.001 |
-1.572 |
|
Polar |
3z2-r2 | -3.145 |
x2-y2 | 1.347 |
xy | 0.351 |
xz | 0.009 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.957 |
-0.085 |
0.000 |
y |
-0.085 |
2.025 |
0.000 |
z |
0.000 |
0.000 |
0.754 |
<r2> (average value of r
2) Å
2
<r2> |
37.025 |
(<r2>)1/2 |
6.085 |