Vibrational Frequencies calculated at HF/aug-cc-pVTZ
| 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 |
3806 |
3465 |
0.00 |
|
|
|
| 2 |
Ag |
3683 |
3353 |
0.00 |
|
|
|
| 3 |
Ag |
1793 |
1632 |
0.00 |
|
|
|
| 4 |
Ag |
1131 |
1030 |
0.00 |
|
|
|
| 5 |
Ag |
366 |
334 |
0.00 |
|
|
|
| 6 |
Ag |
95 |
86 |
0.00 |
|
|
|
| 7 |
Au |
3811 |
3469 |
11.65 |
|
|
|
| 8 |
Au |
1799 |
1638 |
30.42 |
|
|
|
| 9 |
Au |
186 |
169 |
92.18 |
|
|
|
| 10 |
Au |
69 |
62 |
18.12 |
|
|
|
| 11 |
Bg |
3811 |
3469 |
0.00 |
|
|
|
| 12 |
Bg |
1790 |
1630 |
0.00 |
|
|
|
| 13 |
Bg |
88 |
80 |
0.00 |
|
|
|
| 14 |
Bu |
3807 |
3466 |
34.26 |
|
|
|
| 15 |
Bu |
3684 |
3354 |
8.12 |
|
|
|
| 16 |
Bu |
1781 |
1621 |
29.09 |
|
|
|
| 17 |
Bu |
1111 |
1012 |
373.92 |
|
|
|
| 18 |
Bu |
57i |
52i |
182.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16376.1 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 14908.8 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/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.232 |
|
|
|
| 2 |
N |
-0.587 |
|
|
|
| 3 |
N |
-0.587 |
|
|
|
| 4 |
H |
0.178 |
|
|
|
| 5 |
H |
0.178 |
|
|
|
| 6 |
H |
0.232 |
|
|
|
| 7 |
H |
0.178 |
|
|
|
| 8 |
H |
0.178 |
|
|
|
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> |
75.458 |
| (<r2>)1/2 |
8.687 |