Vibrational Frequencies calculated at PBEPBE/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 |
Ag |
3466 |
3416 |
0.00 |
|
|
|
| 2 |
Ag |
3332 |
3284 |
0.00 |
|
|
|
| 3 |
Ag |
1693 |
1669 |
0.00 |
|
|
|
| 4 |
Ag |
1157 |
1141 |
0.00 |
|
|
|
| 5 |
Ag |
517 |
509 |
0.00 |
|
|
|
| 6 |
Ag |
167 |
165 |
0.00 |
|
|
|
| 7 |
Au |
3491 |
3441 |
0.74 |
|
|
|
| 8 |
Au |
1709 |
1685 |
26.84 |
|
|
|
| 9 |
Au |
273 |
269 |
115.07 |
|
|
|
| 10 |
Au |
109 |
107 |
34.97 |
|
|
|
| 11 |
Bg |
3490 |
3440 |
0.00 |
|
|
|
| 12 |
Bg |
1697 |
1673 |
0.00 |
|
|
|
| 13 |
Bg |
146 |
144 |
0.00 |
|
|
|
| 14 |
Bu |
3466 |
3416 |
21.45 |
|
|
|
| 15 |
Bu |
3336 |
3288 |
50.11 |
|
|
|
| 16 |
Bu |
1660 |
1636 |
11.94 |
|
|
|
| 17 |
Bu |
1127 |
1111 |
305.66 |
|
|
|
| 18 |
Bu |
106 |
104 |
345.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15470.5 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 15249.3 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 PBEPBE/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.325 |
|
|
|
| 2 |
N |
-0.916 |
|
|
|
| 3 |
N |
-0.916 |
|
|
|
| 4 |
H |
0.295 |
|
|
|
| 5 |
H |
0.295 |
|
|
|
| 6 |
H |
0.325 |
|
|
|
| 7 |
H |
0.295 |
|
|
|
| 8 |
H |
0.295 |
|
|
|
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 |
0.000 |
0.000 |
| 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 |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
62.771 |
| (<r2>)1/2 |
7.923 |