Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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 |
3867 |
3747 |
196.42 |
|
|
|
2 |
Σ |
2885 |
2796 |
15.90 |
|
|
|
3 |
Σ |
1842 |
1784 |
58.04 |
|
|
|
4 |
Π |
747 |
724 |
0.15 |
|
|
|
4 |
Π |
747 |
724 |
0.15 |
|
|
|
5 |
Π |
476 |
461 |
117.32 |
|
|
|
5 |
Π |
476 |
461 |
117.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5519.8 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 5348.2 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.338 |
|
|
|
2 |
N |
-0.281 |
|
|
|
3 |
H |
-0.212 |
|
|
|
4 |
H |
0.154 |
|
|
|
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 |
-0.061 |
0.061 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.236 |
0.000 |
0.000 |
y |
0.000 |
-13.236 |
0.000 |
z |
0.000 |
0.000 |
-8.284 |
|
Traceless |
| x | y | z |
x |
-2.476 |
0.000 |
0.000 |
y |
0.000 |
-2.476 |
0.000 |
z |
0.000 |
0.000 |
4.952 |
|
Polar |
3z2-r2 | 9.904 |
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 |
2.917 |
0.000 |
0.000 |
y |
0.000 |
2.917 |
0.000 |
z |
0.000 |
0.000 |
4.498 |
<r2> (average value of r
2) Å
2
<r2> |
17.468 |
(<r2>)1/2 |
4.179 |