Vibrational Frequencies calculated at B97D3/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3817 |
3817 |
150.90 |
|
|
|
2 |
Σ |
2818 |
2818 |
17.01 |
|
|
|
3 |
Σ |
1792 |
1792 |
37.91 |
|
|
|
4 |
Π |
719 |
719 |
3.12 |
|
|
|
4 |
Π |
719 |
719 |
3.12 |
|
|
|
5 |
Π |
362 |
362 |
140.60 |
|
|
|
5 |
Π |
362 |
362 |
140.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5294.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5294.2 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.124 |
|
|
|
2 |
N |
-0.558 |
|
|
|
3 |
H |
0.099 |
|
|
|
4 |
H |
0.335 |
|
|
|
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 |
0.285 |
0.285 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.064 |
0.000 |
0.000 |
y |
0.000 |
-13.064 |
0.000 |
z |
0.000 |
0.000 |
-7.894 |
|
Traceless |
| x | y | z |
x |
-2.585 |
0.000 |
0.000 |
y |
0.000 |
-2.585 |
0.000 |
z |
0.000 |
0.000 |
5.170 |
|
Polar |
3z2-r2 | 10.339 |
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 |
1.898 |
0.000 |
0.000 |
y |
0.000 |
1.898 |
0.000 |
z |
0.000 |
0.000 |
4.088 |
<r2> (average value of r
2) Å
2
<r2> |
17.495 |
(<r2>)1/2 |
4.183 |