Vibrational Frequencies calculated at LSDA/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 |
3050 |
2731 |
0.26 |
|
|
|
| 2 |
A1 |
793 |
710 |
35.14 |
|
|
|
| 3 |
A1 |
303 |
271 |
3.73 |
|
|
|
| 4 |
B1 |
783 |
701 |
31.27 |
|
|
|
| 5 |
B2 |
1207 |
1081 |
202.69 |
|
|
|
| 6 |
B2 |
1014 |
908 |
66.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3574.9 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 3201.3 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.186 |
|
|
|
| 2 |
H |
0.030 |
|
|
|
| 3 |
Cl |
-0.108 |
|
|
|
| 4 |
Cl |
-0.108 |
|
|
|
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 |
0.734 |
0.734 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.032 |
0.000 |
0.000 |
| y |
0.000 |
-32.062 |
0.000 |
| z |
0.000 |
0.000 |
-29.046 |
|
| Traceless |
| | x | y | z |
| x |
2.522 |
0.000 |
0.000 |
| y |
0.000 |
-3.523 |
0.000 |
| z |
0.000 |
0.000 |
1.001 |
|
| Polar |
| 3z2-r2 | 2.002 |
| x2-y2 | 4.030 |
| 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 |
0.714 |
0.000 |
0.000 |
| y |
0.000 |
4.105 |
0.000 |
| z |
0.000 |
0.000 |
1.537 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |