Vibrational Frequencies calculated at M06-2X/6-31+G**
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 |
985 |
938 |
11.76 |
194.71 |
0.27 |
0.42 |
2 |
A1 |
448 |
426 |
26.01 |
3.52 |
0.75 |
0.85 |
3 |
B2 |
1136 |
1082 |
83.95 |
22.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1284.4 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1223.0 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.879 |
|
|
|
2 |
O |
-0.440 |
|
|
|
3 |
O |
-0.440 |
|
|
|
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 |
2.361 |
2.361 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.873 |
0.000 |
0.000 |
y |
0.000 |
-27.474 |
0.000 |
z |
0.000 |
0.000 |
-22.405 |
|
Traceless |
| x | y | z |
x |
3.066 |
0.000 |
0.000 |
y |
0.000 |
-5.334 |
0.000 |
z |
0.000 |
0.000 |
2.268 |
|
Polar |
3z2-r2 | 4.537 |
x2-y2 | 5.600 |
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 |
1.955 |
0.000 |
0.000 |
y |
0.000 |
6.499 |
0.000 |
z |
0.000 |
0.000 |
2.580 |
<r2> (average value of r
2) Å
2
<r2> |
46.043 |
(<r2>)1/2 |
6.786 |