Vibrational Frequencies calculated at M06-2X/6-311G**
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' |
3487 |
3487 |
77.52 |
|
|
|
2 |
A' |
3165 |
3165 |
0.71 |
|
|
|
3 |
A' |
2279 |
2279 |
18.30 |
|
|
|
4 |
A' |
1285 |
1285 |
37.03 |
|
|
|
5 |
A' |
1017 |
1017 |
49.14 |
|
|
|
6 |
A' |
737 |
737 |
54.91 |
|
|
|
7 |
A' |
698 |
698 |
8.76 |
|
|
|
8 |
A' |
460 |
460 |
5.92 |
|
|
|
9 |
A' |
275 |
275 |
0.54 |
|
|
|
10 |
A' |
202 |
202 |
3.63 |
|
|
|
11 |
A" |
1248 |
1248 |
22.76 |
|
|
|
12 |
A" |
768 |
768 |
225.04 |
|
|
|
13 |
A" |
729 |
729 |
0.00 |
|
|
|
14 |
A" |
465 |
465 |
1.26 |
|
|
|
15 |
A" |
149 |
149 |
1.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8481.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8481.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.092 |
|
|
|
2 |
C |
0.108 |
|
|
|
3 |
C |
-0.471 |
|
|
|
4 |
Cl |
0.021 |
|
|
|
5 |
Cl |
0.021 |
|
|
|
6 |
H |
0.144 |
|
|
|
7 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.279 |
2.037 |
0.000 |
2.056 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.841 |
-3.027 |
0.000 |
y |
-3.027 |
-39.888 |
0.000 |
z |
0.000 |
0.000 |
-45.395 |
|
Traceless |
| x | y | z |
x |
3.801 |
-3.027 |
0.000 |
y |
-3.027 |
2.230 |
0.000 |
z |
0.000 |
0.000 |
-6.031 |
|
Polar |
3z2-r2 | -12.061 |
x2-y2 | 1.047 |
xy | -3.027 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.539 |
-2.628 |
0.000 |
y |
-2.628 |
7.682 |
0.000 |
z |
0.000 |
0.000 |
7.784 |
<r2> (average value of r
2) Å
2
<r2> |
191.248 |
(<r2>)1/2 |
13.829 |