Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*
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 |
3277 |
3243 |
0.00 |
862.41 |
0.32 |
0.49 |
2 |
Ag |
2066 |
2045 |
0.00 |
21.01 |
0.39 |
0.56 |
3 |
Ag |
1168 |
1155 |
0.00 |
30.90 |
0.73 |
0.85 |
4 |
Ag |
916 |
906 |
0.00 |
34.08 |
0.25 |
0.39 |
5 |
Ag |
327 |
323 |
0.00 |
4.28 |
0.37 |
0.54 |
6 |
Au |
942 |
932 |
131.67 |
0.00 |
0.00 |
0.00 |
7 |
Au |
249 |
246 |
0.13 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
689 |
681 |
0.00 |
8.90 |
0.75 |
0.86 |
9 |
Bu |
3277 |
3243 |
6.46 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1713 |
1695 |
119.63 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1122 |
1110 |
404.81 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
280 |
277 |
7.64 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8011.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7928.5 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 PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.163 |
|
|
|
2 |
C |
0.163 |
|
|
|
3 |
N |
-0.470 |
|
|
|
4 |
N |
-0.470 |
|
|
|
5 |
H |
0.308 |
|
|
|
6 |
H |
0.308 |
|
|
|
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
Primitive |
| x | y | z |
x |
-19.901 |
-7.436 |
0.000 |
y |
-7.436 |
-23.078 |
0.000 |
z |
0.000 |
0.000 |
-22.791 |
|
Traceless |
| x | y | z |
x |
3.033 |
-7.436 |
0.000 |
y |
-7.436 |
-1.732 |
0.000 |
z |
0.000 |
0.000 |
-1.301 |
|
Polar |
3z2-r2 | -2.602 |
x2-y2 | 3.177 |
xy | -7.436 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.036 |
-2.379 |
0.000 |
y |
-2.379 |
10.394 |
0.000 |
z |
0.000 |
0.000 |
2.360 |
<r2> (average value of r
2) Å
2
<r2> |
80.723 |
(<r2>)1/2 |
8.985 |