Vibrational Frequencies calculated at HSEh1PBE/STO-3G
| 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 |
1735 |
1532 |
0.02 |
|
|
|
| 2 |
A1 |
1182 |
1044 |
16.60 |
|
|
|
| 3 |
A1 |
498 |
440 |
0.15 |
|
|
|
| 4 |
A1 |
246 |
218 |
0.59 |
|
|
|
| 5 |
A2 |
206 |
182 |
0.00 |
|
|
|
| 6 |
B1 |
128 |
113 |
0.05 |
|
|
|
| 7 |
B2 |
1689 |
1491 |
98.29 |
|
|
|
| 8 |
B2 |
918 |
810 |
429.51 |
|
|
|
| 9 |
B2 |
661 |
584 |
1.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3630.5 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 3206.1 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.058 |
|
|
|
| 2 |
N |
0.077 |
|
|
|
| 3 |
N |
0.077 |
|
|
|
| 4 |
O |
-0.048 |
|
|
|
| 5 |
O |
-0.048 |
|
|
|
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 |
0.347 |
0.347 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.607 |
0.000 |
0.000 |
| y |
0.000 |
-25.471 |
0.000 |
| z |
0.000 |
0.000 |
-25.299 |
|
| Traceless |
| | x | y | z |
| x |
3.778 |
0.000 |
0.000 |
| y |
0.000 |
-2.018 |
0.000 |
| z |
0.000 |
0.000 |
-1.760 |
|
| Polar |
| 3z2-r2 | -3.520 |
| x2-y2 | 3.864 |
| 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 |
0.739 |
0.000 |
0.000 |
| y |
0.000 |
5.993 |
0.000 |
| z |
0.000 |
0.000 |
1.185 |
<r2> (average value of r
2) Å
2
| <r2> |
118.316 |
| (<r2>)1/2 |
10.877 |