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' |
3504 |
3407 |
75.23 |
|
|
|
2 |
A' |
3466 |
3371 |
12.21 |
|
|
|
3 |
A' |
2244 |
2182 |
91.27 |
|
|
|
4 |
A' |
1626 |
1581 |
18.28 |
|
|
|
5 |
A' |
1080 |
1050 |
10.33 |
|
|
|
6 |
A' |
709 |
689 |
193.33 |
|
|
|
7 |
A' |
500 |
486 |
83.85 |
|
|
|
8 |
A' |
377 |
367 |
11.38 |
|
|
|
9 |
A" |
3550 |
3452 |
20.08 |
|
|
|
10 |
A" |
1209 |
1176 |
0.43 |
|
|
|
11 |
A" |
686 |
667 |
31.84 |
|
|
|
12 |
A" |
348 |
338 |
6.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9649.5 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 9383.2 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.065 |
|
|
|
2 |
C |
0.030 |
|
|
|
3 |
N |
-0.209 |
|
|
|
4 |
H |
0.004 |
|
|
|
5 |
H |
0.120 |
|
|
|
6 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.178 |
-1.482 |
0.000 |
1.893 |
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 |
2.038 |
0.054 |
0.000 |
y |
0.054 |
6.676 |
0.000 |
z |
0.000 |
0.000 |
2.413 |
<r2> (average value of r
2) Å
2
<r2> |
44.580 |
(<r2>)1/2 |
6.677 |