Vibrational Frequencies calculated at HF/3-21G
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 |
3789 |
3431 |
0.00 |
|
|
|
2 |
Ag |
3628 |
3285 |
0.00 |
|
|
|
3 |
Ag |
1863 |
1687 |
0.00 |
|
|
|
4 |
Ag |
1007 |
912 |
0.00 |
|
|
|
5 |
Ag |
564 |
511 |
0.00 |
|
|
|
6 |
Ag |
187 |
170 |
0.00 |
|
|
|
7 |
Au |
3786 |
3429 |
0.83 |
|
|
|
8 |
Au |
1890 |
1712 |
47.79 |
|
|
|
9 |
Au |
304 |
275 |
107.49 |
|
|
|
10 |
Au |
139 |
126 |
33.15 |
|
|
|
11 |
Bg |
3785 |
3428 |
0.00 |
|
|
|
12 |
Bg |
1874 |
1697 |
0.00 |
|
|
|
13 |
Bg |
203 |
184 |
0.00 |
|
|
|
14 |
Bu |
3791 |
3433 |
50.60 |
|
|
|
15 |
Bu |
3633 |
3290 |
22.06 |
|
|
|
16 |
Bu |
1846 |
1672 |
34.52 |
|
|
|
17 |
Bu |
926 |
838 |
801.09 |
|
|
|
18 |
Bu |
57 |
52 |
333.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16635.9 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15065.4 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 HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.327 |
|
|
|
2 |
N |
-0.905 |
|
|
|
3 |
N |
-0.905 |
|
|
|
4 |
H |
0.289 |
|
|
|
5 |
H |
0.289 |
|
|
|
6 |
H |
0.327 |
|
|
|
7 |
H |
0.289 |
|
|
|
8 |
H |
0.289 |
|
|
|
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> |
62.932 |
(<r2>)1/2 |
7.933 |