Vibrational Frequencies calculated at PBEPBE/6-31+G**
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 |
3522 |
3482 |
0.00 |
|
|
|
2 |
Ag |
3378 |
3339 |
0.00 |
|
|
|
3 |
Ag |
1636 |
1617 |
0.00 |
|
|
|
4 |
Ag |
1046 |
1034 |
0.00 |
|
|
|
5 |
Ag |
466 |
460 |
0.00 |
|
|
|
6 |
Ag |
149 |
147 |
0.00 |
|
|
|
7 |
Au |
3549 |
3508 |
6.14 |
|
|
|
8 |
Au |
1653 |
1634 |
46.95 |
|
|
|
9 |
Au |
252 |
249 |
100.56 |
|
|
|
10 |
Au |
98 |
97 |
28.18 |
|
|
|
11 |
Bg |
3549 |
3508 |
0.00 |
|
|
|
12 |
Bg |
1637 |
1619 |
0.00 |
|
|
|
13 |
Bg |
123 |
122 |
0.00 |
|
|
|
14 |
Bu |
3522 |
3482 |
42.07 |
|
|
|
15 |
Bu |
3382 |
3343 |
49.24 |
|
|
|
16 |
Bu |
1614 |
1596 |
33.40 |
|
|
|
17 |
Bu |
1012 |
1000 |
448.08 |
|
|
|
18 |
Bu |
94i |
93i |
259.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15245.4 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15071.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.336 |
|
|
|
2 |
N |
-0.932 |
|
|
|
3 |
N |
-0.932 |
|
|
|
4 |
H |
0.298 |
|
|
|
5 |
H |
0.298 |
|
|
|
6 |
H |
0.336 |
|
|
|
7 |
H |
0.298 |
|
|
|
8 |
H |
0.298 |
|
|
|
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> |
65.306 |
(<r2>)1/2 |
8.081 |