Vibrational Frequencies calculated at B97D3/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
1251 |
1233 |
162.52 |
|
|
|
2 |
A |
519 |
512 |
16.16 |
|
|
|
3 |
A |
261 |
258 |
12.59 |
|
|
|
4 |
A |
97 |
95 |
0.00 |
|
|
|
5 |
B |
501 |
494 |
75.93 |
|
|
|
6 |
B |
327 |
322 |
91.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1477.9 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 1456.7 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.008 |
|
|
|
2 |
O |
0.008 |
|
|
|
3 |
Cl |
-0.008 |
|
|
|
4 |
Cl |
-0.008 |
|
|
|
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 |
0.797 |
0.797 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.225 |
-0.491 |
0.000 |
y |
-0.491 |
-37.170 |
0.000 |
z |
0.000 |
0.000 |
-34.418 |
|
Traceless |
| x | y | z |
x |
-0.431 |
-0.491 |
0.000 |
y |
-0.491 |
-1.849 |
0.000 |
z |
0.000 |
0.000 |
2.280 |
|
Polar |
3z2-r2 | 4.559 |
x2-y2 | 0.945 |
xy | -0.491 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.594 |
-1.818 |
0.000 |
y |
-1.818 |
13.538 |
0.000 |
z |
0.000 |
0.000 |
4.447 |
<r2> (average value of r
2) Å
2
<r2> |
174.534 |
(<r2>)1/2 |
13.211 |