Vibrational Frequencies calculated at TPSSh/6-31G*
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 |
3555 |
3411 |
16.84 |
|
|
|
2 |
A |
1277 |
1225 |
0.03 |
|
|
|
3 |
A |
953 |
914 |
7.74 |
|
|
|
4 |
A |
754 |
723 |
104.21 |
|
|
|
5 |
A |
522 |
501 |
0.01 |
|
|
|
6 |
B |
3556 |
3411 |
66.16 |
|
|
|
7 |
B |
2228 |
2138 |
496.28 |
|
|
|
8 |
B |
945 |
907 |
452.79 |
|
|
|
9 |
B |
522 |
501 |
66.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7156.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6865.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.617 |
|
|
|
2 |
N |
-0.660 |
|
|
|
3 |
N |
-0.660 |
|
|
|
4 |
H |
0.352 |
|
|
|
5 |
H |
0.352 |
|
|
|
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 |
2.200 |
2.200 |
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 |
1.834 |
0.413 |
0.000 |
y |
0.413 |
5.973 |
0.000 |
z |
0.000 |
0.000 |
1.808 |
<r2> (average value of r
2) Å
2
<r2> |
38.991 |
(<r2>)1/2 |
6.244 |