Vibrational Frequencies calculated at wB97X-D/6-311+G(3df,2p)
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 |
2829 |
2829 |
26.48 |
67.59 |
0.21 |
0.34 |
2 |
Σ |
1207 |
1207 |
67.54 |
71.17 |
0.08 |
0.14 |
3 |
Π |
740 |
740 |
0.10 |
0.90 |
0.75 |
0.86 |
3 |
Π |
740 |
740 |
0.10 |
0.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2758.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2758.2 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 wB97X-D/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.073 |
|
|
|
2 |
H |
0.308 |
|
|
|
3 |
S |
-0.236 |
|
|
|
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 |
-1.500 |
1.500 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.793 |
0.000 |
0.000 |
y |
0.000 |
-19.793 |
0.000 |
z |
0.000 |
0.000 |
-15.969 |
|
Traceless |
| x | y | z |
x |
-1.912 |
0.000 |
0.000 |
y |
0.000 |
-1.912 |
0.000 |
z |
0.000 |
0.000 |
3.824 |
|
Polar |
3z2-r2 | 7.647 |
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 |
4.218 |
0.000 |
0.000 |
y |
0.000 |
4.218 |
0.000 |
z |
0.000 |
0.000 |
6.584 |
<r2> (average value of r
2) Å
2
<r2> |
26.703 |
(<r2>)1/2 |
5.167 |