Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
2729 |
2588 |
86.66 |
|
|
|
| 2 |
A1 |
748 |
709 |
38.91 |
|
|
|
| 3 |
A1 |
298 |
283 |
1.35 |
|
|
|
| 4 |
B1 |
778 |
738 |
18.91 |
|
|
|
| 5 |
B2 |
1124 |
1066 |
245.52 |
|
|
|
| 6 |
B2 |
917 |
870 |
206.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3296.2 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3126.4 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/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.085 |
|
|
|
| 2 |
H |
0.064 |
|
|
|
| 3 |
Cl |
-0.074 |
|
|
|
| 4 |
Cl |
-0.074 |
|
|
|
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 |
0.670 |
0.670 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-30.378 |
0.000 |
0.000 |
| y |
0.000 |
-32.565 |
0.000 |
| z |
0.000 |
0.000 |
-30.894 |
|
| Traceless |
| | x | y | z |
| x |
1.352 |
0.000 |
0.000 |
| y |
0.000 |
-1.929 |
0.000 |
| z |
0.000 |
0.000 |
0.577 |
|
| Polar |
| 3z2-r2 | 1.155 |
| x2-y2 | 2.188 |
| 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 |
2.514 |
0.000 |
0.000 |
| y |
0.000 |
6.862 |
0.000 |
| z |
0.000 |
0.000 |
4.115 |
<r2> (average value of r
2) Å
2
| <r2> |
104.836 |
| (<r2>)1/2 |
10.239 |