Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3083 |
3023 |
0.00 |
|
|
|
2 |
Ag |
1628 |
1596 |
0.00 |
|
|
|
3 |
Ag |
1579 |
1548 |
0.00 |
|
|
|
4 |
Au |
1326 |
1300 |
93.54 |
|
|
|
5 |
Bu |
3104 |
3043 |
104.22 |
|
|
|
6 |
Bu |
1357 |
1331 |
67.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6038.2 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5919.8 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.307 |
|
|
|
2 |
N |
-0.307 |
|
|
|
3 |
H |
0.307 |
|
|
|
4 |
H |
0.307 |
|
|
|
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 |
-10.252 |
3.254 |
0.000 |
y |
3.254 |
-12.925 |
0.000 |
z |
0.000 |
0.000 |
-11.874 |
|
Traceless |
| x | y | z |
x |
2.148 |
3.254 |
0.000 |
y |
3.254 |
-1.862 |
0.000 |
z |
0.000 |
0.000 |
-0.286 |
|
Polar |
3z2-r2 | -0.572 |
x2-y2 | 2.674 |
xy | 3.254 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.313 |
0.746 |
0.000 |
y |
0.746 |
2.724 |
0.000 |
z |
0.000 |
0.000 |
0.978 |
<r2> (average value of r
2) Å
2
<r2> |
16.480 |
(<r2>)1/2 |
4.060 |