Vibrational Frequencies calculated at M06-2X/6-31G**
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' |
3054 |
2902 |
25.31 |
|
|
|
2 |
A' |
1932 |
1836 |
149.82 |
|
|
|
3 |
A' |
1398 |
1329 |
11.58 |
|
|
|
4 |
A' |
1056 |
1003 |
34.16 |
|
|
|
5 |
A' |
877 |
834 |
100.66 |
|
|
|
6 |
A' |
638 |
607 |
70.47 |
|
|
|
7 |
A' |
458 |
435 |
3.03 |
|
|
|
8 |
A' |
319 |
303 |
4.60 |
|
|
|
9 |
A' |
278 |
264 |
1.66 |
|
|
|
10 |
A' |
209 |
199 |
2.65 |
|
|
|
11 |
A" |
1035 |
984 |
31.90 |
|
|
|
12 |
A" |
773 |
734 |
135.91 |
|
|
|
13 |
A" |
337 |
321 |
3.37 |
|
|
|
14 |
A" |
251 |
239 |
1.71 |
|
|
|
15 |
A" |
90 |
85 |
6.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6352.6 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 6037.5 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.410 |
|
|
|
2 |
C |
0.341 |
|
|
|
3 |
O |
-0.331 |
|
|
|
4 |
Cl |
0.105 |
|
|
|
5 |
Cl |
0.071 |
|
|
|
6 |
Cl |
0.071 |
|
|
|
7 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.254 |
0.839 |
0.000 |
1.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.349 |
-0.563 |
0.000 |
y |
-0.563 |
-59.613 |
0.000 |
z |
0.000 |
0.000 |
-53.628 |
|
Traceless |
| x | y | z |
x |
5.271 |
-0.563 |
0.000 |
y |
-0.563 |
-7.125 |
0.000 |
z |
0.000 |
0.000 |
1.853 |
|
Polar |
3z2-r2 | 3.706 |
x2-y2 | 8.264 |
xy | -0.563 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.858 |
0.934 |
0.000 |
y |
0.934 |
7.699 |
0.000 |
z |
0.000 |
0.000 |
7.636 |
<r2> (average value of r
2) Å
2
<r2> |
260.251 |
(<r2>)1/2 |
16.132 |