Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
| 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' |
1905 |
1819 |
435.28 |
|
|
|
| 2 |
A' |
1405 |
1341 |
226.61 |
|
|
|
| 3 |
A' |
1036 |
990 |
41.84 |
|
|
|
| 4 |
A' |
833 |
795 |
169.60 |
|
|
|
| 5 |
A' |
686 |
655 |
2.37 |
|
|
|
| 6 |
A' |
494 |
472 |
22.84 |
|
|
|
| 7 |
A' |
313 |
299 |
2.06 |
|
|
|
| 8 |
A" |
743 |
710 |
11.26 |
|
|
|
| 9 |
A" |
167 |
160 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3790.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3619.3 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.036 |
|
|
|
| 2 |
O |
0.144 |
|
|
|
| 3 |
O |
-0.036 |
|
|
|
| 4 |
O |
-0.056 |
|
|
|
| 5 |
F |
-0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.080 |
-0.092 |
0.000 |
0.121 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.992 |
0.363 |
0.000 |
| y |
0.363 |
-27.859 |
0.000 |
| z |
0.000 |
0.000 |
-24.961 |
|
| Traceless |
| | x | y | z |
| x |
-1.583 |
0.363 |
0.000 |
| y |
0.363 |
-1.382 |
0.000 |
| z |
0.000 |
0.000 |
2.965 |
|
| Polar |
| 3z2-r2 | 5.929 |
| x2-y2 | -0.134 |
| xy | 0.363 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.555 |
-0.566 |
0.000 |
| y |
-0.566 |
5.291 |
0.000 |
| z |
0.000 |
0.000 |
2.115 |
<r2> (average value of r
2) Å
2
| <r2> |
90.239 |
| (<r2>)1/2 |
9.499 |