Vibrational Frequencies calculated at HSEh1PBE/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 |
3423 |
3284 |
0.00 |
756.96 |
0.32 |
0.48 |
2 |
Ag |
2218 |
2128 |
0.00 |
26.47 |
0.40 |
0.57 |
3 |
Ag |
1198 |
1150 |
0.00 |
24.66 |
0.75 |
0.85 |
4 |
Ag |
947 |
909 |
0.00 |
36.80 |
0.26 |
0.42 |
5 |
Ag |
300 |
288 |
0.00 |
4.45 |
0.41 |
0.58 |
6 |
Au |
982 |
943 |
145.25 |
0.00 |
0.00 |
0.00 |
7 |
Au |
259 |
248 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
684 |
656 |
0.00 |
7.76 |
0.75 |
0.86 |
9 |
Bu |
3424 |
3285 |
2.38 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1783 |
1711 |
168.46 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1167 |
1120 |
399.24 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
288 |
277 |
8.71 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8336.5 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 7999.7 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 HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.209 |
|
|
|
2 |
C |
0.209 |
|
|
|
3 |
N |
-0.527 |
|
|
|
4 |
N |
-0.527 |
|
|
|
5 |
H |
0.319 |
|
|
|
6 |
H |
0.319 |
|
|
|
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 |
-20.093 |
-7.729 |
0.000 |
y |
-7.729 |
-23.410 |
0.000 |
z |
0.000 |
0.000 |
-22.726 |
|
Traceless |
| x | y | z |
x |
2.975 |
-7.729 |
0.000 |
y |
-7.729 |
-2.001 |
0.000 |
z |
0.000 |
0.000 |
-0.974 |
|
Polar |
3z2-r2 | -1.949 |
x2-y2 | 3.318 |
xy | -7.729 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.612 |
-2.035 |
0.000 |
y |
-2.035 |
10.296 |
0.000 |
z |
0.000 |
0.000 |
2.304 |
<r2> (average value of r
2) Å
2
<r2> |
80.011 |
(<r2>)1/2 |
8.945 |