Vibrational Frequencies calculated at TPSSh/TZVP
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' |
3467 |
3341 |
36.31 |
135.14 |
0.32 |
0.49 |
2 |
A' |
2259 |
2177 |
355.12 |
19.31 |
0.39 |
0.56 |
3 |
A' |
1291 |
1244 |
1.29 |
25.84 |
0.33 |
0.49 |
4 |
A' |
1171 |
1129 |
214.42 |
4.55 |
0.31 |
0.47 |
5 |
A' |
533 |
514 |
16.24 |
0.41 |
0.46 |
0.63 |
6 |
A" |
593 |
571 |
0.40 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4656.8 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 4487.8 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.422 |
|
|
|
2 |
N |
0.455 |
|
|
|
3 |
N |
-0.259 |
|
|
|
4 |
H |
0.226 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.891 |
-0.612 |
0.000 |
1.988 |
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 |
2.257 |
-1.066 |
0.000 |
y |
-1.066 |
5.726 |
0.000 |
z |
0.000 |
0.000 |
1.727 |
<r2> (average value of r
2) Å
2
<r2> |
33.585 |
(<r2>)1/2 |
5.795 |