Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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 |
892 |
854 |
47.87 |
|
|
|
2 |
A |
516 |
494 |
35.33 |
|
|
|
3 |
A |
267 |
256 |
19.38 |
|
|
|
4 |
A |
125 |
119 |
1.53 |
|
|
|
5 |
B |
596 |
570 |
65.23 |
|
|
|
6 |
B |
404 |
387 |
50.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1399.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1340.3 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.085 |
|
|
|
2 |
O |
-0.085 |
|
|
|
3 |
Cl |
0.085 |
|
|
|
4 |
Cl |
0.085 |
|
|
|
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 |
-0.380 |
0.380 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.451 |
-1.024 |
0.000 |
y |
-1.024 |
-33.681 |
0.000 |
z |
0.000 |
0.000 |
-34.438 |
|
Traceless |
| x | y | z |
x |
-1.391 |
-1.024 |
0.000 |
y |
-1.024 |
1.263 |
0.000 |
z |
0.000 |
0.000 |
0.128 |
|
Polar |
3z2-r2 | 0.256 |
x2-y2 | -1.769 |
xy | -1.024 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.643 |
-1.249 |
0.000 |
y |
-1.249 |
9.116 |
0.000 |
z |
0.000 |
0.000 |
3.998 |
<r2> (average value of r
2) Å
2
<r2> |
151.880 |
(<r2>)1/2 |
12.324 |