Vibrational Frequencies calculated at PBEPBE/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 |
2798 |
2758 |
22.29 |
65.60 |
0.26 |
0.41 |
2 |
Σ |
1165 |
1148 |
40.59 |
44.24 |
0.24 |
0.39 |
3 |
Π |
686 |
676 |
1.08 |
1.27 |
0.75 |
0.86 |
3 |
Π |
686 |
676 |
1.08 |
1.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2667.3 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2629.2 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.110 |
|
|
|
2 |
H |
0.053 |
|
|
|
3 |
S |
-0.163 |
|
|
|
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 |
-1.436 |
1.436 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.357 |
0.000 |
0.000 |
y |
0.000 |
-19.357 |
0.000 |
z |
0.000 |
0.000 |
-16.419 |
|
Traceless |
| x | y | z |
x |
-1.469 |
0.000 |
0.000 |
y |
0.000 |
-1.469 |
0.000 |
z |
0.000 |
0.000 |
2.938 |
|
Polar |
3z2-r2 | 5.877 |
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 |
2.353 |
0.000 |
0.000 |
y |
0.000 |
2.353 |
0.000 |
z |
0.000 |
0.000 |
6.346 |
<r2> (average value of r
2) Å
2
<r2> |
27.038 |
(<r2>)1/2 |
5.200 |