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' |
3155 |
2987 |
26.30 |
|
|
|
2 |
A' |
1546 |
1464 |
0.99 |
|
|
|
3 |
A' |
1409 |
1335 |
63.55 |
|
|
|
4 |
A' |
1177 |
1114 |
161.33 |
|
|
|
5 |
A' |
779 |
738 |
98.55 |
|
|
|
6 |
A' |
389 |
368 |
1.68 |
|
|
|
7 |
A" |
3233 |
3061 |
14.49 |
|
|
|
8 |
A" |
1279 |
1212 |
2.89 |
|
|
|
9 |
A" |
1024 |
970 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6994.8 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 6624.1 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 |
-0.070 |
|
|
|
2 |
F |
-0.276 |
|
|
|
3 |
Cl |
-0.064 |
|
|
|
4 |
H |
0.205 |
|
|
|
5 |
H |
0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.869 |
1.772 |
0.000 |
1.974 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.851 |
-1.423 |
0.000 |
y |
-1.423 |
-22.319 |
0.000 |
z |
0.000 |
0.000 |
-23.156 |
|
Traceless |
| x | y | z |
x |
-3.113 |
-1.423 |
0.000 |
y |
-1.423 |
2.184 |
0.000 |
z |
0.000 |
0.000 |
0.929 |
|
Polar |
3z2-r2 | 1.859 |
x2-y2 | -3.531 |
xy | -1.423 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.852 |
0.692 |
0.000 |
y |
0.692 |
4.035 |
0.000 |
z |
0.000 |
0.000 |
2.516 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |