Vibrational Frequencies calculated at TPSSh/Def2TZVPP
| 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' |
2811 |
2811 |
182.77 |
256.58 |
0.32 |
0.49 |
| 2 |
A' |
1649 |
1649 |
90.22 |
16.71 |
0.72 |
0.84 |
| 3 |
A' |
1557 |
1557 |
6.60 |
22.96 |
0.57 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 3008.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3008.1 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 TPSSh/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.146 |
|
|
|
| 2 |
N |
0.024 |
|
|
|
| 3 |
O |
-0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.377 |
0.868 |
0.000 |
1.628 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.930 |
-0.459 |
0.000 |
| y |
-0.459 |
2.502 |
0.000 |
| z |
0.000 |
0.000 |
1.210 |
<r2> (average value of r
2) Å
2
| <r2> |
14.200 |
| (<r2>)1/2 |
3.768 |