Vibrational Frequencies calculated at HF/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 |
2993 |
2703 |
32.40 |
67.03 |
0.25 |
0.40 |
| 2 |
Σ |
1175 |
1061 |
98.73 |
38.04 |
0.24 |
0.39 |
| 3 |
Π |
714 |
644 |
5.04 |
2.52 |
0.75 |
0.86 |
| 3 |
Π |
714 |
644 |
5.04 |
2.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2797.6 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 2525.9 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 HF/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.105 |
|
|
|
| 2 |
H |
0.062 |
|
|
|
| 3 |
S |
-0.167 |
|
|
|
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 |
-2.698 |
2.698 |
| CHELPG |
0.000 |
0.000 |
-2.800 |
2.800 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.083 |
0.000 |
0.000 |
| y |
0.000 |
-20.083 |
0.000 |
| z |
0.000 |
0.000 |
-17.152 |
|
| Traceless |
| | x | y | z |
| x |
-1.465 |
0.000 |
0.000 |
| y |
0.000 |
-1.465 |
0.000 |
| z |
0.000 |
0.000 |
2.931 |
|
| Polar |
| 3z2-r2 | 5.862 |
| 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 |
1.940 |
0.000 |
0.000 |
| y |
0.000 |
1.940 |
0.000 |
| z |
0.000 |
0.000 |
6.355 |
<r2> (average value of r
2) Å
2
| <r2> |
27.584 |
| (<r2>)1/2 |
5.252 |