Vibrational Frequencies calculated at BLYP/STO-3G
| 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 |
2991 |
2767 |
2.93 |
|
|
|
| 2 |
A1 |
755 |
699 |
36.24 |
|
|
|
| 3 |
A1 |
295 |
273 |
3.88 |
|
|
|
| 4 |
B1 |
776 |
718 |
37.44 |
|
|
|
| 5 |
B2 |
1185 |
1097 |
193.42 |
|
|
|
| 6 |
B2 |
971 |
898 |
95.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3486.7 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3225.9 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 BLYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.243 |
|
|
|
| 2 |
H |
-0.000 |
|
|
|
| 3 |
Cl |
-0.121 |
|
|
|
| 4 |
Cl |
-0.121 |
|
|
|
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 |
0.754 |
0.754 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.039 |
0.000 |
0.000 |
| y |
0.000 |
-32.330 |
0.000 |
| z |
0.000 |
0.000 |
-29.257 |
|
| Traceless |
| | x | y | z |
| x |
2.754 |
0.000 |
0.000 |
| y |
0.000 |
-3.682 |
0.000 |
| z |
0.000 |
0.000 |
0.928 |
|
| Polar |
| 3z2-r2 | 1.856 |
| x2-y2 | 4.291 |
| 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 |
0.724 |
0.000 |
0.000 |
| y |
0.000 |
4.239 |
0.000 |
| z |
0.000 |
0.000 |
1.597 |
<r2> (average value of r
2) Å
2
| <r2> |
107.760 |
| (<r2>)1/2 |
10.381 |