Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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 |
3313 |
3153 |
0.00 |
|
|
|
2 |
Ag |
1707 |
1625 |
0.00 |
|
|
|
3 |
Ag |
1611 |
1533 |
0.00 |
|
|
|
4 |
Au |
1360 |
1295 |
98.96 |
|
|
|
5 |
Bu |
3341 |
3180 |
16.91 |
|
|
|
6 |
Bu |
1355 |
1290 |
79.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6343.9 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 6038.1 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.288 |
|
|
|
2 |
N |
-0.288 |
|
|
|
3 |
H |
0.288 |
|
|
|
4 |
H |
0.288 |
|
|
|
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 |
-10.515 |
3.807 |
0.000 |
y |
3.807 |
-13.341 |
0.000 |
z |
0.000 |
0.000 |
-12.334 |
|
Traceless |
| x | y | z |
x |
2.323 |
3.807 |
0.000 |
y |
3.807 |
-1.917 |
0.000 |
z |
0.000 |
0.000 |
-0.406 |
|
Polar |
3z2-r2 | -0.812 |
x2-y2 | 2.826 |
xy | 3.807 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.349 |
0.431 |
0.000 |
y |
0.431 |
3.216 |
0.000 |
z |
0.000 |
0.000 |
1.503 |
<r2> (average value of r
2) Å
2
<r2> |
16.527 |
(<r2>)1/2 |
4.065 |