Vibrational Frequencies calculated at PBEPBE/aug-cc-pVDZ
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 |
2768 |
2751 |
16.09 |
78.60 |
0.21 |
0.35 |
2 |
Σ |
1158 |
1151 |
38.49 |
75.58 |
0.08 |
0.15 |
3 |
Π |
686 |
682 |
0.04 |
0.48 |
0.75 |
0.86 |
3 |
Π |
686 |
682 |
0.04 |
0.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2648.7 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 2632.5 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 PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.523 |
|
|
|
2 |
H |
0.555 |
|
|
|
3 |
S |
-0.032 |
|
|
|
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 |
-1.359 |
1.359 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.878 |
0.000 |
0.000 |
y |
0.000 |
-19.878 |
0.000 |
z |
0.000 |
0.000 |
-16.519 |
|
Traceless |
| x | y | z |
x |
-1.680 |
0.000 |
0.000 |
y |
0.000 |
-1.680 |
0.000 |
z |
0.000 |
0.000 |
3.359 |
|
Polar |
3z2-r2 | 6.719 |
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 |
4.286 |
0.000 |
0.000 |
y |
0.000 |
4.286 |
0.000 |
z |
0.000 |
0.000 |
6.971 |
<r2> (average value of r
2) Å
2
<r2> |
27.366 |
(<r2>)1/2 |
5.231 |