Vibrational Frequencies calculated at TPSSh/cc-pVQZ
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 |
3525 |
3525 |
0.17 |
|
|
|
2 |
A |
3432 |
3432 |
5.13 |
|
|
|
3 |
A |
1688 |
1688 |
10.03 |
|
|
|
4 |
A |
1332 |
1332 |
4.60 |
|
|
|
5 |
A |
1112 |
1112 |
14.57 |
|
|
|
6 |
A |
818 |
818 |
53.04 |
|
|
|
7 |
A |
425 |
425 |
36.36 |
|
|
|
8 |
B |
3532 |
3532 |
0.65 |
|
|
|
9 |
B |
3419 |
3419 |
15.41 |
|
|
|
10 |
B |
1675 |
1675 |
12.25 |
|
|
|
11 |
B |
1297 |
1297 |
5.66 |
|
|
|
12 |
B |
1015 |
1015 |
126.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11634.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11634.2 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-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.388 |
|
|
|
2 |
N |
-0.388 |
|
|
|
3 |
H |
0.180 |
|
|
|
4 |
H |
0.180 |
|
|
|
5 |
H |
0.208 |
|
|
|
6 |
H |
0.208 |
|
|
|
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 |
1.938 |
1.938 |
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 |
2.838 |
0.192 |
0.000 |
y |
0.192 |
3.549 |
0.000 |
z |
0.000 |
0.000 |
2.840 |
<r2> (average value of r
2) Å
2
<r2> |
23.278 |
(<r2>)1/2 |
4.825 |