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' |
3265 |
3265 |
5.51 |
|
|
|
2 |
A' |
3240 |
3240 |
7.85 |
|
|
|
3 |
A' |
1763 |
1763 |
64.23 |
|
|
|
4 |
A' |
1368 |
1368 |
26.20 |
|
|
|
5 |
A' |
1274 |
1274 |
40.74 |
|
|
|
6 |
A' |
1108 |
1108 |
96.56 |
|
|
|
7 |
A' |
821 |
821 |
19.48 |
|
|
|
8 |
A' |
670 |
670 |
24.33 |
|
|
|
9 |
A' |
198 |
198 |
1.64 |
|
|
|
10 |
A" |
942 |
942 |
0.03 |
|
|
|
11 |
A" |
791 |
791 |
52.72 |
|
|
|
12 |
A" |
462 |
462 |
10.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7949.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7949.9 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.328 |
|
|
|
2 |
C |
0.207 |
|
|
|
3 |
Cl |
-0.012 |
|
|
|
4 |
F |
-0.207 |
|
|
|
5 |
H |
0.195 |
|
|
|
6 |
H |
0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.084 |
2.133 |
0.000 |
2.392 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.398 |
2.497 |
0.000 |
y |
2.497 |
-27.437 |
0.000 |
z |
0.000 |
0.000 |
-30.858 |
|
Traceless |
| x | y | z |
x |
0.750 |
2.497 |
0.000 |
y |
2.497 |
2.191 |
0.000 |
z |
0.000 |
0.000 |
-2.941 |
|
Polar |
3z2-r2 | -5.882 |
x2-y2 | -0.961 |
xy | 2.497 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.965 |
0.551 |
0.000 |
y |
0.551 |
4.373 |
0.000 |
z |
0.000 |
0.000 |
2.386 |
<r2> (average value of r
2) Å
2
<r2> |
103.027 |
(<r2>)1/2 |
10.150 |