Vibrational Frequencies calculated at TPSSh/3-21G*
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' |
3570 |
3448 |
89.28 |
|
|
|
2 |
A' |
3317 |
3204 |
1.37 |
|
|
|
3 |
A' |
1417 |
1368 |
38.63 |
|
|
|
4 |
A' |
1349 |
1302 |
4.54 |
|
|
|
5 |
A' |
1195 |
1154 |
7.70 |
|
|
|
6 |
A' |
1131 |
1092 |
13.08 |
|
|
|
7 |
A' |
1048 |
1012 |
1.34 |
|
|
|
8 |
A' |
990 |
956 |
7.14 |
|
|
|
9 |
A' |
958 |
925 |
8.24 |
|
|
|
10 |
A' |
835 |
806 |
14.57 |
|
|
|
11 |
A' |
755 |
729 |
9.68 |
|
|
|
12 |
A" |
905 |
874 |
20.82 |
|
|
|
13 |
A" |
673 |
650 |
76.44 |
|
|
|
14 |
A" |
670 |
647 |
6.36 |
|
|
|
15 |
A" |
616 |
595 |
77.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9714.5 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 9381.3 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.315 |
|
|
|
2 |
N |
-0.536 |
|
|
|
3 |
N |
-0.032 |
|
|
|
4 |
N |
-0.078 |
|
|
|
5 |
N |
-0.335 |
|
|
|
6 |
H |
0.290 |
|
|
|
7 |
H |
0.377 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.448 |
4.876 |
0.000 |
5.456 |
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 |
5.318 |
0.187 |
0.000 |
y |
0.187 |
5.262 |
0.000 |
z |
0.000 |
0.000 |
1.680 |
<r2> (average value of r
2) Å
2
<r2> |
74.089 |
(<r2>)1/2 |
8.607 |