Vibrational Frequencies calculated at HF/CEP-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 |
2853 |
2562 |
134.16 |
|
|
|
| 2 |
A1 |
762 |
684 |
59.32 |
|
|
|
| 3 |
A1 |
304 |
273 |
2.24 |
|
|
|
| 4 |
B1 |
842 |
756 |
26.91 |
|
|
|
| 5 |
B2 |
1173 |
1053 |
312.91 |
|
|
|
| 6 |
B2 |
940 |
845 |
288.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3436.6 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 3086.0 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 HF/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.092 |
|
|
|
| 2 |
H |
0.129 |
|
|
|
| 3 |
Cl |
-0.110 |
|
|
|
| 4 |
Cl |
-0.110 |
|
|
|
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 |
1.069 |
1.069 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.377 |
0.000 |
0.000 |
| y |
0.000 |
-32.587 |
0.000 |
| z |
0.000 |
0.000 |
-29.751 |
|
| Traceless |
| | x | y | z |
| x |
1.792 |
0.000 |
0.000 |
| y |
0.000 |
-3.023 |
0.000 |
| z |
0.000 |
0.000 |
1.231 |
|
| Polar |
| 3z2-r2 | 2.462 |
| x2-y2 | 3.210 |
| 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 |
2.752 |
0.000 |
0.000 |
| y |
0.000 |
5.764 |
0.000 |
| z |
0.000 |
0.000 |
3.623 |
<r2> (average value of r
2) Å
2
| <r2> |
57.101 |
| (<r2>)1/2 |
7.557 |