Vibrational Frequencies calculated at TPSSh/6-311G*
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 |
3527 |
3397 |
2.73 |
|
|
|
2 |
A |
3423 |
3297 |
11.21 |
|
|
|
3 |
A |
1751 |
1687 |
17.39 |
|
|
|
4 |
A |
1369 |
1318 |
4.50 |
|
|
|
5 |
A |
1138 |
1096 |
19.12 |
|
|
|
6 |
A |
847 |
816 |
67.28 |
|
|
|
7 |
A |
443 |
427 |
45.50 |
|
|
|
8 |
B |
3536 |
3406 |
1.61 |
|
|
|
9 |
B |
3405 |
3280 |
37.34 |
|
|
|
10 |
B |
1734 |
1671 |
19.72 |
|
|
|
11 |
B |
1327 |
1278 |
5.70 |
|
|
|
12 |
B |
1054 |
1015 |
145.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11776.9 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 11343.5 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.636 |
|
|
|
2 |
N |
-0.636 |
|
|
|
3 |
H |
0.305 |
|
|
|
4 |
H |
0.305 |
|
|
|
5 |
H |
0.330 |
|
|
|
6 |
H |
0.330 |
|
|
|
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 |
2.229 |
2.229 |
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 |
2.225 |
0.259 |
0.000 |
y |
0.259 |
2.850 |
0.000 |
z |
0.000 |
0.000 |
2.195 |
<r2> (average value of r
2) Å
2
<r2> |
23.178 |
(<r2>)1/2 |
4.814 |