Vibrational Frequencies calculated at BLYP/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 |
2799 |
2778 |
20.78 |
64.48 |
0.25 |
0.40 |
| 2 |
Σ |
1150 |
1141 |
39.92 |
43.17 |
0.24 |
0.39 |
| 3 |
Π |
698 |
693 |
1.54 |
1.37 |
0.75 |
0.86 |
| 3 |
Π |
698 |
693 |
1.54 |
1.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2672.7 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 2652.1 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 BLYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.180 |
|
|
|
| 2 |
H |
-0.003 |
|
|
|
| 3 |
S |
-0.178 |
|
|
|
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 |
-1.445 |
1.445 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.328 |
0.000 |
0.000 |
| y |
0.000 |
-19.328 |
0.000 |
| z |
0.000 |
0.000 |
-16.564 |
|
| Traceless |
| | x | y | z |
| x |
-1.382 |
0.000 |
0.000 |
| y |
0.000 |
-1.382 |
0.000 |
| z |
0.000 |
0.000 |
2.764 |
|
| Polar |
| 3z2-r2 | 5.527 |
| 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 |
2.356 |
0.000 |
0.000 |
| y |
0.000 |
2.356 |
0.000 |
| z |
0.000 |
0.000 |
6.333 |
<r2> (average value of r
2) Å
2
| <r2> |
27.069 |
| (<r2>)1/2 |
5.203 |