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' |
3470 |
3329 |
2.96 |
|
|
|
| 2 |
A' |
3123 |
2996 |
46.20 |
|
|
|
| 3 |
A' |
3073 |
2948 |
60.51 |
|
|
|
| 4 |
A' |
2943 |
2824 |
175.70 |
|
|
|
| 5 |
A' |
1558 |
1495 |
0.48 |
|
|
|
| 6 |
A' |
1537 |
1474 |
8.20 |
|
|
|
| 7 |
A' |
1501 |
1440 |
0.53 |
|
|
|
| 8 |
A' |
1287 |
1235 |
0.53 |
|
|
|
| 9 |
A' |
1204 |
1155 |
7.81 |
|
|
|
| 10 |
A' |
954 |
916 |
0.67 |
|
|
|
| 11 |
A' |
805 |
772 |
124.88 |
|
|
|
| 12 |
A' |
374 |
359 |
5.22 |
|
|
|
| 13 |
A' |
270 |
259 |
2.63 |
|
|
|
| 14 |
A" |
3123 |
2996 |
31.64 |
|
|
|
| 15 |
A" |
3073 |
2948 |
31.13 |
|
|
|
| 16 |
A" |
2937 |
2818 |
48.32 |
|
|
|
| 17 |
A" |
1553 |
1490 |
8.74 |
|
|
|
| 18 |
A" |
1523 |
1461 |
7.51 |
|
|
|
| 19 |
A" |
1501 |
1440 |
5.95 |
|
|
|
| 20 |
A" |
1468 |
1409 |
4.61 |
|
|
|
| 21 |
A" |
1176 |
1128 |
34.17 |
|
|
|
| 22 |
A" |
1109 |
1064 |
0.07 |
|
|
|
| 23 |
A" |
1041 |
999 |
10.37 |
|
|
|
| 24 |
A" |
247 |
237 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20425.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19595.7 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/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.545 |
|
|
|
| 2 |
H |
0.305 |
|
|
|
| 3 |
C |
-0.335 |
|
|
|
| 4 |
C |
-0.335 |
|
|
|
| 5 |
H |
0.128 |
|
|
|
| 6 |
H |
0.128 |
|
|
|
| 7 |
H |
0.164 |
|
|
|
| 8 |
H |
0.164 |
|
|
|
| 9 |
H |
0.162 |
|
|
|
| 10 |
H |
0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.980 |
-0.407 |
0.000 |
1.061 |
| 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 |
4.085 |
-0.138 |
0.000 |
| y |
-0.138 |
4.308 |
0.000 |
| z |
0.000 |
0.000 |
5.095 |
<r2> (average value of r
2) Å
2
| <r2> |
57.165 |
| (<r2>)1/2 |
7.561 |