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 |
A1 |
2987 |
2879 |
143.47 |
442.23 |
0.14 |
0.25 |
2 |
A1 |
1758 |
1694 |
5.51 |
34.41 |
0.23 |
0.38 |
3 |
A1 |
1604 |
1545 |
37.38 |
26.17 |
0.42 |
0.59 |
4 |
B1 |
1030 |
993 |
108.11 |
5.19 |
0.75 |
0.86 |
5 |
B2 |
2925 |
2819 |
205.15 |
617.34 |
0.75 |
0.86 |
6 |
B2 |
1334 |
1286 |
13.50 |
23.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5819.3 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5608.0 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 |
-0.080 |
|
|
|
2 |
N |
-0.286 |
|
|
|
3 |
H |
0.183 |
|
|
|
4 |
H |
0.183 |
|
|
|
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 |
-3.450 |
3.450 |
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 |
1.306 |
0.000 |
0.000 |
y |
0.000 |
2.468 |
0.000 |
z |
0.000 |
0.000 |
3.966 |
<r2> (average value of r
2) Å
2
<r2> |
16.696 |
(<r2>)1/2 |
4.086 |