Vibrational Frequencies calculated at M06-2X/cc-pCVTZ
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' |
3772 |
3772 |
166.21 |
|
|
|
2 |
A' |
1391 |
1391 |
272.26 |
|
|
|
3 |
A' |
1243 |
1243 |
92.76 |
|
|
|
4 |
A' |
1116 |
1116 |
91.10 |
|
|
|
5 |
A' |
797 |
797 |
204.65 |
|
|
|
6 |
A' |
607 |
607 |
9.73 |
|
|
|
7 |
A' |
595 |
595 |
27.39 |
|
|
|
8 |
A' |
433 |
433 |
4.73 |
|
|
|
9 |
A" |
1330 |
1330 |
307.25 |
|
|
|
10 |
A" |
612 |
612 |
33.60 |
|
|
|
11 |
A" |
444 |
444 |
10.03 |
|
|
|
12 |
A" |
133 |
133 |
96.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6234.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6234.9 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 M06-2X/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.100 |
|
|
|
2 |
O |
-0.347 |
|
|
|
3 |
O |
-0.292 |
|
|
|
4 |
O |
-0.365 |
|
|
|
5 |
O |
-0.365 |
|
|
|
6 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.105 |
-1.448 |
0.000 |
2.555 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.916 |
-3.473 |
0.000 |
y |
-3.473 |
-34.930 |
0.000 |
z |
0.000 |
0.000 |
-36.930 |
|
Traceless |
| x | y | z |
x |
5.014 |
-3.473 |
0.000 |
y |
-3.473 |
-1.007 |
0.000 |
z |
0.000 |
0.000 |
-4.007 |
|
Polar |
3z2-r2 | -8.014 |
x2-y2 | 4.014 |
xy | -3.473 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.292 |
-0.157 |
0.000 |
y |
-0.157 |
4.387 |
0.000 |
z |
0.000 |
0.000 |
4.124 |
<r2> (average value of r
2) Å
2
<r2> |
93.229 |
(<r2>)1/2 |
9.656 |