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 |
A1 |
3297 |
3184 |
1.82 |
|
|
|
2 |
A1 |
3273 |
3161 |
5.23 |
|
|
|
3 |
A1 |
1326 |
1280 |
0.39 |
|
|
|
4 |
A1 |
1271 |
1228 |
38.37 |
|
|
|
5 |
A1 |
1083 |
1046 |
47.66 |
|
|
|
6 |
A1 |
913 |
881 |
7.42 |
|
|
|
7 |
A1 |
861 |
831 |
0.49 |
|
|
|
8 |
A2 |
894 |
863 |
0.00 |
|
|
|
9 |
A2 |
571 |
551 |
0.00 |
|
|
|
10 |
B1 |
842 |
813 |
0.00 |
|
|
|
11 |
B1 |
767 |
740 |
54.26 |
|
|
|
12 |
B1 |
500 |
483 |
28.79 |
|
|
|
13 |
B2 |
3256 |
3144 |
3.05 |
|
|
|
14 |
B2 |
1433 |
1384 |
0.50 |
|
|
|
15 |
B2 |
1272 |
1228 |
0.00 |
|
|
|
16 |
B2 |
1152 |
1113 |
6.95 |
|
|
|
17 |
B2 |
928 |
896 |
46.76 |
|
|
|
18 |
B2 |
548 |
529 |
12.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12092.5 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 11677.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.186 |
|
|
|
2 |
N |
-0.483 |
|
|
|
3 |
N |
-0.483 |
|
|
|
4 |
C |
0.008 |
|
|
|
5 |
C |
0.008 |
|
|
|
6 |
H |
0.265 |
|
|
|
7 |
H |
0.249 |
|
|
|
8 |
H |
0.249 |
|
|
|
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 |
-1.967 |
1.967 |
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 |
2.060 |
0.000 |
0.000 |
y |
0.000 |
5.420 |
0.000 |
z |
0.000 |
0.000 |
7.057 |
<r2> (average value of r
2) Å
2
<r2> |
78.638 |
(<r2>)1/2 |
8.868 |