Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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 |
3523 |
3426 |
21.09 |
|
|
|
2 |
A |
1268 |
1233 |
0.02 |
|
|
|
3 |
A |
963 |
936 |
5.55 |
|
|
|
4 |
A |
753 |
733 |
83.64 |
|
|
|
5 |
A |
518 |
504 |
0.12 |
|
|
|
6 |
B |
3523 |
3426 |
71.17 |
|
|
|
7 |
B |
2216 |
2155 |
493.78 |
|
|
|
8 |
B |
954 |
927 |
383.22 |
|
|
|
9 |
B |
522 |
507 |
62.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7120.2 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 6923.7 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.173 |
|
|
|
2 |
N |
-0.228 |
|
|
|
3 |
N |
-0.228 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
H |
0.141 |
|
|
|
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 |
2.033 |
2.033 |
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 |
1.981 |
0.439 |
0.000 |
y |
0.439 |
5.873 |
0.000 |
z |
0.000 |
0.000 |
1.947 |
<r2> (average value of r
2) Å
2
<r2> |
38.940 |
(<r2>)1/2 |
6.240 |