Vibrational Frequencies calculated at B97D3/TZVP
| 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 |
2783 |
2743 |
24.16 |
67.56 |
0.20 |
0.33 |
| 2 |
Σ |
1161 |
1145 |
43.17 |
56.72 |
0.16 |
0.28 |
| 3 |
Π |
700 |
690 |
0.29 |
1.39 |
0.75 |
0.86 |
| 3 |
Π |
700 |
690 |
0.29 |
1.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2672.5 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 2634.0 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 B97D3/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.086 |
|
|
|
| 2 |
H |
0.020 |
|
|
|
| 3 |
S |
-0.107 |
|
|
|
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 |
-1.412 |
1.412 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.628 |
0.000 |
0.000 |
| y |
0.000 |
-19.628 |
0.000 |
| z |
0.000 |
0.000 |
-16.599 |
|
| Traceless |
| | x | y | z |
| x |
-1.515 |
0.000 |
0.000 |
| y |
0.000 |
-1.515 |
0.000 |
| z |
0.000 |
0.000 |
3.029 |
|
| Polar |
| 3z2-r2 | 6.058 |
| 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 |
2.956 |
0.000 |
0.000 |
| y |
0.000 |
2.956 |
0.000 |
| z |
0.000 |
0.000 |
6.672 |
<r2> (average value of r
2) Å
2
| <r2> |
27.079 |
| (<r2>)1/2 |
5.204 |