Vibrational Frequencies calculated at HSEh1PBE/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 |
2863 |
2723 |
27.49 |
62.37 |
0.25 |
0.41 |
2 |
Σ |
1204 |
1145 |
56.76 |
44.08 |
0.24 |
0.38 |
3 |
Π |
716 |
681 |
2.28 |
1.34 |
0.75 |
0.86 |
3 |
Π |
716 |
681 |
2.28 |
1.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2748.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 2614.1 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 HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.120 |
|
|
|
2 |
H |
0.059 |
|
|
|
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 |
-1.610 |
1.610 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.406 |
0.000 |
0.000 |
y |
0.000 |
-19.406 |
0.000 |
z |
0.000 |
0.000 |
-16.320 |
|
Traceless |
| x | y | z |
x |
-1.543 |
0.000 |
0.000 |
y |
0.000 |
-1.543 |
0.000 |
z |
0.000 |
0.000 |
3.086 |
|
Polar |
3z2-r2 | 6.173 |
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 |
2.319 |
0.000 |
0.000 |
y |
0.000 |
2.319 |
0.000 |
z |
0.000 |
0.000 |
6.256 |
<r2> (average value of r
2) Å
2
<r2> |
26.812 |
(<r2>)1/2 |
5.178 |