Vibrational Frequencies calculated at BLYP/6-31G
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 |
2724 |
2703 |
71.60 |
|
|
|
2 |
A1 |
667 |
662 |
34.20 |
|
|
|
3 |
A1 |
280 |
278 |
1.48 |
|
|
|
4 |
B1 |
752 |
746 |
11.17 |
|
|
|
5 |
B2 |
1074 |
1066 |
135.68 |
|
|
|
6 |
B2 |
831 |
825 |
228.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3163.5 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3139.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.008 |
|
|
|
2 |
H |
0.046 |
|
|
|
3 |
Cl |
-0.027 |
|
|
|
4 |
Cl |
-0.027 |
|
|
|
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 |
0.814 |
0.814 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.736 |
0.000 |
0.000 |
y |
0.000 |
-34.047 |
0.000 |
z |
0.000 |
0.000 |
-31.283 |
|
Traceless |
| x | y | z |
x |
1.929 |
0.000 |
0.000 |
y |
0.000 |
-3.038 |
0.000 |
z |
0.000 |
0.000 |
1.108 |
|
Polar |
3z2-r2 | 2.217 |
x2-y2 | 3.311 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
110.785 |
(<r2>)1/2 |
10.525 |