Vibrational Frequencies calculated at B2PLYP/TZVP
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 |
820 |
782 |
26.12 |
|
|
|
2 |
A |
531 |
507 |
33.62 |
|
|
|
3 |
A |
303 |
289 |
4.87 |
|
|
|
4 |
A |
126 |
120 |
0.60 |
|
|
|
5 |
B |
617 |
589 |
51.89 |
|
|
|
6 |
B |
419 |
400 |
23.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1407.9 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1343.7 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 B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.079 |
|
|
|
2 |
O |
-0.079 |
|
|
|
3 |
Cl |
0.079 |
|
|
|
4 |
Cl |
0.079 |
|
|
|
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 |
-0.724 |
0.724 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.929 |
-1.195 |
0.000 |
y |
-1.195 |
-33.547 |
0.000 |
z |
0.000 |
0.000 |
-35.227 |
|
Traceless |
| x | y | z |
x |
-1.542 |
-1.195 |
0.000 |
y |
-1.195 |
2.031 |
0.000 |
z |
0.000 |
0.000 |
-0.489 |
|
Polar |
3z2-r2 | -0.977 |
x2-y2 | -2.382 |
xy | -1.195 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.956 |
-1.197 |
0.000 |
y |
-1.197 |
8.721 |
0.000 |
z |
0.000 |
0.000 |
4.311 |
<r2> (average value of r
2) Å
2
<r2> |
149.230 |
(<r2>)1/2 |
12.216 |