Vibrational Frequencies calculated at B3LYP/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 |
3604 |
3475 |
0.00 |
|
|
|
2 |
Ag |
3465 |
3341 |
0.00 |
|
|
|
3 |
Ag |
1680 |
1619 |
0.00 |
|
|
|
4 |
Ag |
1061 |
1023 |
0.00 |
|
|
|
5 |
Ag |
453 |
437 |
0.00 |
|
|
|
6 |
Ag |
137 |
133 |
0.00 |
|
|
|
7 |
Au |
3620 |
3491 |
7.18 |
|
|
|
8 |
Au |
1695 |
1635 |
49.19 |
|
|
|
9 |
Au |
243 |
235 |
106.60 |
|
|
|
10 |
Au |
99 |
96 |
26.09 |
|
|
|
11 |
Bg |
3620 |
3490 |
0.00 |
|
|
|
12 |
Bg |
1680 |
1620 |
0.00 |
|
|
|
13 |
Bg |
122 |
118 |
0.00 |
|
|
|
14 |
Bu |
3604 |
3475 |
42.84 |
|
|
|
15 |
Bu |
3468 |
3344 |
28.88 |
|
|
|
16 |
Bu |
1661 |
1601 |
37.49 |
|
|
|
17 |
Bu |
1027 |
990 |
481.73 |
|
|
|
18 |
Bu |
91i |
87i |
246.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15574.8 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15017.2 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.329 |
|
|
|
2 |
N |
-0.912 |
|
|
|
3 |
N |
-0.912 |
|
|
|
4 |
H |
0.291 |
|
|
|
5 |
H |
0.291 |
|
|
|
6 |
H |
0.329 |
|
|
|
7 |
H |
0.291 |
|
|
|
8 |
H |
0.291 |
|
|
|
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> |
66.990 |
(<r2>)1/2 |
8.185 |