Vibrational Frequencies calculated at B1B95/6-31G**
| 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 |
2605 |
82.49 |
|
|
|
| 2 |
A1 |
747 |
713 |
35.47 |
|
|
|
| 3 |
A1 |
297 |
284 |
1.15 |
|
|
|
| 4 |
B1 |
782 |
747 |
14.97 |
|
|
|
| 5 |
B2 |
1115 |
1064 |
238.65 |
|
|
|
| 6 |
B2 |
918 |
877 |
207.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3293.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3144.9 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 B1B95/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.092 |
|
|
|
| 2 |
H |
0.028 |
|
|
|
| 3 |
Cl |
-0.060 |
|
|
|
| 4 |
Cl |
-0.060 |
|
|
|
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 |
0.556 |
0.556 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-30.271 |
0.000 |
0.000 |
| y |
0.000 |
-32.119 |
0.000 |
| z |
0.000 |
0.000 |
-30.838 |
|
| Traceless |
| | x | y | z |
| x |
1.208 |
0.000 |
0.000 |
| y |
0.000 |
-1.565 |
0.000 |
| z |
0.000 |
0.000 |
0.357 |
|
| Polar |
| 3z2-r2 | 0.714 |
| x2-y2 | 1.849 |
| 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 |
2.537 |
0.000 |
0.000 |
| y |
0.000 |
6.998 |
0.000 |
| z |
0.000 |
0.000 |
4.135 |
<r2> (average value of r
2) Å
2
| <r2> |
104.003 |
| (<r2>)1/2 |
10.198 |