Vibrational Frequencies calculated at M06-2X/cc-pVTZ
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' |
3768 |
3599 |
167.49 |
|
|
|
2 |
A' |
1347 |
1286 |
232.03 |
|
|
|
3 |
A' |
1229 |
1174 |
104.85 |
|
|
|
4 |
A' |
1074 |
1026 |
96.21 |
|
|
|
5 |
A' |
785 |
750 |
190.19 |
|
|
|
6 |
A' |
586 |
559 |
10.93 |
|
|
|
7 |
A' |
574 |
548 |
27.27 |
|
|
|
8 |
A' |
416 |
398 |
4.29 |
|
|
|
9 |
A" |
1288 |
1230 |
285.62 |
|
|
|
10 |
A" |
590 |
563 |
32.78 |
|
|
|
11 |
A" |
428 |
409 |
10.23 |
|
|
|
12 |
A" |
114 |
109 |
93.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6099.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5825.6 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.130 |
|
|
|
2 |
O |
-0.356 |
|
|
|
3 |
O |
-0.295 |
|
|
|
4 |
O |
-0.374 |
|
|
|
5 |
O |
-0.374 |
|
|
|
6 |
H |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.108 |
-1.450 |
0.000 |
2.558 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.107 |
-3.480 |
0.000 |
y |
-3.480 |
-35.137 |
0.000 |
z |
0.000 |
0.000 |
-37.150 |
|
Traceless |
| x | y | z |
x |
5.037 |
-3.480 |
0.000 |
y |
-3.480 |
-1.008 |
0.000 |
z |
0.000 |
0.000 |
-4.028 |
|
Polar |
3z2-r2 | -8.057 |
x2-y2 | 4.030 |
xy | -3.480 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.418 |
-0.158 |
0.000 |
y |
-0.158 |
4.487 |
0.000 |
z |
0.000 |
0.000 |
4.214 |
<r2> (average value of r
2) Å
2
<r2> |
94.821 |
(<r2>)1/2 |
9.738 |