Vibrational Frequencies calculated at HF/LANL2DZ
| 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 |
2895 |
2605 |
99.81 |
|
|
|
| 2 |
A1 |
691 |
622 |
69.19 |
|
|
|
| 3 |
A1 |
291 |
262 |
4.41 |
|
|
|
| 4 |
B1 |
830 |
747 |
35.79 |
|
|
|
| 5 |
B2 |
1138 |
1024 |
190.77 |
|
|
|
| 6 |
B2 |
894 |
805 |
318.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3369.5 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 3032.2 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/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.142 |
|
|
|
| 2 |
H |
0.114 |
|
|
|
| 3 |
Cl |
-0.128 |
|
|
|
| 4 |
Cl |
-0.128 |
|
|
|
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 |
1.664 |
1.664 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.384 |
0.000 |
0.000 |
| y |
0.000 |
-35.809 |
0.000 |
| z |
0.000 |
0.000 |
-30.102 |
|
| Traceless |
| | x | y | z |
| x |
3.571 |
0.000 |
0.000 |
| y |
0.000 |
-6.066 |
0.000 |
| z |
0.000 |
0.000 |
2.495 |
|
| Polar |
| 3z2-r2 | 4.989 |
| x2-y2 | 6.425 |
| 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 |
1.630 |
0.000 |
0.000 |
| y |
0.000 |
5.182 |
0.000 |
| z |
0.000 |
0.000 |
2.760 |
<r2> (average value of r
2) Å
2
| <r2> |
59.611 |
| (<r2>)1/2 |
7.721 |