Vibrational Frequencies calculated at PBEPBE/3-21G
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 |
2722 |
2697 |
58.99 |
|
|
|
2 |
A1 |
666 |
660 |
33.87 |
|
|
|
3 |
A1 |
286 |
283 |
1.58 |
|
|
|
4 |
B1 |
756 |
749 |
9.34 |
|
|
|
5 |
B2 |
1061 |
1051 |
121.48 |
|
|
|
6 |
B2 |
842 |
835 |
221.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3165.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 3136.9 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.030 |
|
|
|
2 |
H |
0.123 |
|
|
|
3 |
Cl |
-0.047 |
|
|
|
4 |
Cl |
-0.047 |
|
|
|
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 |
0.737 |
0.737 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.304 |
0.000 |
0.000 |
y |
0.000 |
-34.242 |
0.000 |
z |
0.000 |
0.000 |
-31.753 |
|
Traceless |
| x | y | z |
x |
1.694 |
0.000 |
0.000 |
y |
0.000 |
-2.714 |
0.000 |
z |
0.000 |
0.000 |
1.020 |
|
Polar |
3z2-r2 | 2.040 |
x2-y2 | 2.939 |
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 |
1.936 |
0.000 |
0.000 |
y |
0.000 |
7.189 |
0.000 |
z |
0.000 |
0.000 |
3.531 |
<r2> (average value of r
2) Å
2
<r2> |
109.271 |
(<r2>)1/2 |
10.453 |