Vibrational Frequencies calculated at LSDA/3-21G
| 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 |
2723 |
2678 |
46.85 |
|
|
|
| 2 |
A1 |
691 |
680 |
32.13 |
|
|
|
| 3 |
A1 |
294 |
289 |
1.53 |
|
|
|
| 4 |
B1 |
759 |
747 |
6.98 |
|
|
|
| 5 |
B2 |
1061 |
1044 |
130.72 |
|
|
|
| 6 |
B2 |
883 |
868 |
196.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3205.6 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 3153.0 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 LSDA/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
-0.108 |
|
|
|
| 2 |
H |
0.144 |
|
|
|
| 3 |
Cl |
-0.018 |
|
|
|
| 4 |
Cl |
-0.018 |
|
|
|
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 |
0.646 |
0.646 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.276 |
0.000 |
0.000 |
| y |
0.000 |
-33.949 |
0.000 |
| z |
0.000 |
0.000 |
-31.722 |
|
| Traceless |
| | x | y | z |
| x |
1.560 |
0.000 |
0.000 |
| y |
0.000 |
-2.450 |
0.000 |
| z |
0.000 |
0.000 |
0.890 |
|
| Polar |
| 3z2-r2 | 1.780 |
| x2-y2 | 2.673 |
| 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 |
1.942 |
0.000 |
0.000 |
| y |
0.000 |
7.065 |
0.000 |
| z |
0.000 |
0.000 |
3.494 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |