Vibrational Frequencies calculated at mPW1PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3846 |
3653 |
191.37 |
|
|
|
2 |
Σ |
2947 |
2799 |
7.73 |
|
|
|
3 |
Σ |
1842 |
1749 |
20.05 |
|
|
|
4 |
Π |
780 |
741 |
0.26 |
|
|
|
4 |
Π |
780 |
741 |
0.26 |
|
|
|
5 |
Π |
608 |
578 |
160.87 |
|
|
|
5 |
Π |
608 |
578 |
160.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5706.4 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 5418.8 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.226 |
|
|
|
2 |
N |
-0.637 |
|
|
|
3 |
H |
0.073 |
|
|
|
4 |
H |
0.337 |
|
|
|
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 |
0.537 |
0.537 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.762 |
0.000 |
0.000 |
y |
0.000 |
-12.762 |
0.000 |
z |
0.000 |
0.000 |
-8.091 |
|
Traceless |
| x | y | z |
x |
-2.336 |
0.000 |
0.000 |
y |
0.000 |
-2.336 |
0.000 |
z |
0.000 |
0.000 |
4.672 |
|
Polar |
3z2-r2 | 9.343 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.257 |
0.000 |
0.000 |
y |
0.000 |
1.257 |
0.000 |
z |
0.000 |
0.000 |
3.628 |
<r2> (average value of r
2) Å
2
<r2> |
17.417 |
(<r2>)1/2 |
4.173 |