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 |
A |
3473 |
3332 |
1.89 |
|
|
|
| 2 |
A |
3124 |
2997 |
2.78 |
|
|
|
| 3 |
A |
3078 |
2954 |
4.76 |
|
|
|
| 4 |
A |
2993 |
2872 |
135.20 |
|
|
|
| 5 |
A |
1567 |
1504 |
1.78 |
|
|
|
| 6 |
A |
1555 |
1492 |
0.61 |
|
|
|
| 7 |
A |
1527 |
1465 |
0.53 |
|
|
|
| 8 |
A |
1477 |
1417 |
0.24 |
|
|
|
| 9 |
A |
1271 |
1220 |
14.73 |
|
|
|
| 10 |
A |
1147 |
1101 |
0.16 |
|
|
|
| 11 |
A |
1118 |
1072 |
2.61 |
|
|
|
| 12 |
A |
947 |
908 |
27.79 |
|
|
|
| 13 |
A |
732 |
703 |
138.47 |
|
|
|
| 14 |
A |
330 |
316 |
8.82 |
|
|
|
| 15 |
A |
305 |
293 |
0.09 |
|
|
|
| 16 |
A |
179 |
171 |
0.77 |
|
|
|
| 17 |
B |
3491 |
3349 |
2.53 |
|
|
|
| 18 |
B |
3124 |
2997 |
66.14 |
|
|
|
| 19 |
B |
3079 |
2954 |
86.14 |
|
|
|
| 20 |
B |
2977 |
2856 |
11.09 |
|
|
|
| 21 |
B |
1555 |
1492 |
9.31 |
|
|
|
| 22 |
B |
1521 |
1460 |
12.64 |
|
|
|
| 23 |
B |
1471 |
1411 |
0.21 |
|
|
|
| 24 |
B |
1455 |
1396 |
1.62 |
|
|
|
| 25 |
B |
1180 |
1132 |
3.26 |
|
|
|
| 26 |
B |
1144 |
1097 |
22.75 |
|
|
|
| 27 |
B |
1014 |
973 |
0.05 |
|
|
|
| 28 |
B |
793 |
761 |
34.07 |
|
|
|
| 29 |
B |
495 |
475 |
2.25 |
|
|
|
| 30 |
B |
225 |
216 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24173.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23191.9 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 |
-0.444 |
|
|
|
| 2 |
N |
-0.444 |
|
|
|
| 3 |
C |
-0.342 |
|
|
|
| 4 |
C |
-0.342 |
|
|
|
| 5 |
H |
0.318 |
|
|
|
| 6 |
H |
0.318 |
|
|
|
| 7 |
H |
0.167 |
|
|
|
| 8 |
H |
0.140 |
|
|
|
| 9 |
H |
0.162 |
|
|
|
| 10 |
H |
0.167 |
|
|
|
| 11 |
H |
0.140 |
|
|
|
| 12 |
H |
0.162 |
|
|
|
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 |
1.606 |
1.606 |
| 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 |
5.118 |
-0.229 |
0.000 |
| y |
-0.229 |
6.490 |
0.000 |
| z |
0.000 |
0.000 |
5.062 |
<r2> (average value of r
2) Å
2
| <r2> |
91.847 |
| (<r2>)1/2 |
9.584 |