Vibrational Frequencies calculated at B3PW91/STO-3G
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 |
3181 |
2815 |
4.82 |
28.33 |
0.29 |
0.45 |
2 |
Σ |
1392 |
1232 |
28.70 |
17.41 |
0.23 |
0.38 |
3 |
Π |
776 |
687 |
7.25 |
0.31 |
0.75 |
0.86 |
3 |
Π |
776 |
687 |
7.25 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3062.1 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 2710.0 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.064 |
|
|
|
2 |
H |
-0.015 |
|
|
|
3 |
S |
0.079 |
|
|
|
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 |
-0.232 |
0.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.166 |
0.000 |
0.000 |
y |
0.000 |
-16.166 |
0.000 |
z |
0.000 |
0.000 |
-16.704 |
|
Traceless |
| x | y | z |
x |
0.269 |
0.000 |
0.000 |
y |
0.000 |
0.269 |
0.000 |
z |
0.000 |
0.000 |
-0.537 |
|
Polar |
3z2-r2 | -1.075 |
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 |
0.727 |
0.000 |
0.000 |
y |
0.000 |
0.727 |
0.000 |
z |
0.000 |
0.000 |
3.217 |
<r2> (average value of r
2) Å
2
<r2> |
24.786 |
(<r2>)1/2 |
4.979 |