Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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' |
2709 |
2634 |
212.94 |
240.12 |
0.32 |
0.49 |
2 |
A' |
1661 |
1615 |
90.47 |
15.85 |
0.75 |
0.86 |
3 |
A' |
1549 |
1506 |
7.63 |
24.36 |
0.60 |
0.75 |
Unscaled Zero Point Vibrational Energy (zpe) 2959.3 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 2877.6 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.102 |
|
|
|
2 |
N |
0.059 |
|
|
|
3 |
O |
-0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.333 |
0.860 |
0.000 |
1.587 |
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 |
1.525 |
-0.491 |
0.000 |
y |
-0.491 |
2.140 |
0.000 |
z |
0.000 |
0.000 |
0.821 |
<r2> (average value of r
2) Å
2
<r2> |
14.092 |
(<r2>)1/2 |
3.754 |