Vibrational Frequencies calculated at wB97X-D/CEP-121G
| 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 |
3896 |
3896 |
184.94 |
|
|
|
| 2 |
Σ |
2883 |
2883 |
13.57 |
|
|
|
| 3 |
Σ |
1816 |
1816 |
56.31 |
|
|
|
| 4 |
Π |
758 |
758 |
0.51 |
|
|
|
| 4 |
Π |
758 |
758 |
0.51 |
|
|
|
| 5 |
Π |
637 |
637 |
192.95 |
|
|
|
| 5 |
Π |
637 |
637 |
192.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5691.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5691.5 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 wB97X-D/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
-0.136 |
|
|
|
| 2 |
N |
-0.332 |
|
|
|
| 3 |
H |
0.106 |
|
|
|
| 4 |
H |
0.362 |
|
|
|
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 |
0.137 |
0.137 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.966 |
0.000 |
0.000 |
| y |
0.000 |
-12.966 |
0.000 |
| z |
0.000 |
0.000 |
-7.597 |
|
| Traceless |
| | x | y | z |
| x |
-2.684 |
0.000 |
0.000 |
| y |
0.000 |
-2.684 |
0.000 |
| z |
0.000 |
0.000 |
5.368 |
|
| Polar |
| 3z2-r2 | 10.736 |
| 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 |
1.567 |
0.000 |
0.000 |
| y |
0.000 |
1.567 |
0.000 |
| z |
0.000 |
0.000 |
4.038 |
<r2> (average value of r
2) Å
2
| <r2> |
15.866 |
| (<r2>)1/2 |
3.983 |