Vibrational Frequencies calculated at PBEPBEultrafine/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 |
Σ |
3824 |
3772 |
171.85 |
|
|
|
| 2 |
Σ |
2844 |
2805 |
10.82 |
|
|
|
| 3 |
Σ |
1805 |
1780 |
33.24 |
|
|
|
| 4 |
Π |
707 |
698 |
3.35 |
|
|
|
| 4 |
Π |
707 |
698 |
3.35 |
|
|
|
| 5 |
Π |
427 |
421 |
105.78 |
|
|
|
| 5 |
Π |
427 |
421 |
105.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5370.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 5297.0 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 PBEPBEultrafine/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.095 |
|
|
|
| 2 |
N |
-0.374 |
|
|
|
| 3 |
H |
0.016 |
|
|
|
| 4 |
H |
0.263 |
|
|
|
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 |
0.357 |
0.357 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.644 |
0.000 |
0.000 |
| y |
0.000 |
-12.644 |
0.000 |
| z |
0.000 |
0.000 |
-7.735 |
|
| Traceless |
| | x | y | z |
| x |
-2.454 |
0.000 |
0.000 |
| y |
0.000 |
-2.454 |
0.000 |
| z |
0.000 |
0.000 |
4.909 |
|
| Polar |
| 3z2-r2 | 9.818 |
| 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 |
1.572 |
0.000 |
0.000 |
| y |
0.000 |
1.572 |
0.000 |
| z |
0.000 |
0.000 |
4.004 |
<r2> (average value of r
2) Å
2
| <r2> |
17.364 |
| (<r2>)1/2 |
4.167 |