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 |
A1 |
3678 |
3526 |
49.71 |
|
|
|
2 |
A1 |
3285 |
3150 |
0.26 |
|
|
|
3 |
A1 |
3263 |
3128 |
8.53 |
|
|
|
4 |
A1 |
1517 |
1455 |
9.58 |
|
|
|
5 |
A1 |
1440 |
1381 |
3.92 |
|
|
|
6 |
A1 |
1178 |
1129 |
2.45 |
|
|
|
7 |
A1 |
1106 |
1061 |
6.47 |
|
|
|
8 |
A1 |
1046 |
1003 |
27.28 |
|
|
|
9 |
A1 |
887 |
851 |
0.12 |
|
|
|
10 |
A2 |
870 |
834 |
0.00 |
|
|
|
11 |
A2 |
669 |
641 |
0.00 |
|
|
|
12 |
A2 |
623 |
598 |
0.00 |
|
|
|
13 |
B1 |
818 |
785 |
5.83 |
|
|
|
14 |
B1 |
734 |
704 |
124.05 |
|
|
|
15 |
B1 |
637 |
611 |
1.96 |
|
|
|
16 |
B1 |
462 |
442 |
72.85 |
|
|
|
17 |
B2 |
3279 |
3144 |
10.26 |
|
|
|
18 |
B2 |
3251 |
3117 |
3.34 |
|
|
|
19 |
B2 |
1591 |
1526 |
3.54 |
|
|
|
20 |
B2 |
1472 |
1411 |
7.32 |
|
|
|
21 |
B2 |
1316 |
1262 |
1.81 |
|
|
|
22 |
B2 |
1169 |
1121 |
2.28 |
|
|
|
23 |
B2 |
1078 |
1033 |
23.49 |
|
|
|
24 |
B2 |
865 |
830 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18118.4 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 17370.1 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 |
N |
-0.513 |
|
|
|
2 |
H |
0.281 |
|
|
|
3 |
C |
0.050 |
|
|
|
4 |
C |
0.050 |
|
|
|
5 |
C |
-0.167 |
|
|
|
6 |
C |
-0.167 |
|
|
|
7 |
H |
0.125 |
|
|
|
8 |
H |
0.125 |
|
|
|
9 |
H |
0.108 |
|
|
|
10 |
H |
0.108 |
|
|
|
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 |
1.913 |
1.913 |
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 |
2.730 |
0.000 |
0.000 |
y |
0.000 |
7.939 |
0.000 |
z |
0.000 |
0.000 |
7.791 |
<r2> (average value of r
2) Å
2
<r2> |
85.329 |
(<r2>)1/2 |
9.237 |