Vibrational Frequencies calculated at TPSSh/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 |
2841 |
2841 |
23.22 |
66.94 |
0.22 |
0.36 |
| 2 |
Σ |
1185 |
1185 |
57.05 |
52.42 |
0.26 |
0.41 |
| 3 |
Π |
724 |
724 |
0.00 |
1.50 |
0.75 |
0.86 |
| 3 |
Π |
724 |
724 |
0.00 |
1.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2736.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2736.9 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 TPSSh/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.111 |
|
|
|
| 2 |
H |
0.061 |
|
|
|
| 3 |
S |
-0.172 |
|
|
|
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 |
-1.522 |
1.522 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.583 |
0.000 |
0.000 |
| y |
0.000 |
2.583 |
0.000 |
| z |
0.000 |
0.000 |
6.661 |
<r2> (average value of r
2) Å
2
| <r2> |
27.014 |
| (<r2>)1/2 |
5.198 |