Vibrational Frequencies calculated at B3LYP/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 |
3072 |
2742 |
2.07 |
|
|
|
2 |
A1 |
779 |
695 |
42.34 |
|
|
|
3 |
A1 |
302 |
269 |
4.58 |
|
|
|
4 |
B1 |
803 |
716 |
46.10 |
|
|
|
5 |
B2 |
1220 |
1089 |
218.03 |
|
|
|
6 |
B2 |
1000 |
893 |
98.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3588.1 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 3202.1 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.268 |
|
|
|
2 |
H |
0.003 |
|
|
|
3 |
Cl |
-0.136 |
|
|
|
4 |
Cl |
-0.136 |
|
|
|
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 |
0.901 |
0.901 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.015 |
0.000 |
0.000 |
y |
0.000 |
-32.785 |
0.000 |
z |
0.000 |
0.000 |
-29.179 |
|
Traceless |
| x | y | z |
x |
2.967 |
0.000 |
0.000 |
y |
0.000 |
-4.187 |
0.000 |
z |
0.000 |
0.000 |
1.221 |
|
Polar |
3z2-r2 | 2.442 |
x2-y2 | 4.769 |
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 |
0.687 |
0.000 |
0.000 |
y |
0.000 |
4.008 |
0.000 |
z |
0.000 |
0.000 |
1.550 |
<r2> (average value of r
2) Å
2
<r2> |
106.644 |
(<r2>)1/2 |
10.327 |