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' |
3204 |
3034 |
39.28 |
|
|
|
2 |
A' |
1232 |
1167 |
94.49 |
|
|
|
3 |
A' |
1042 |
987 |
13.44 |
|
|
|
4 |
A' |
550 |
521 |
5.08 |
|
|
|
5 |
A" |
1405 |
1331 |
129.89 |
|
|
|
6 |
A" |
1249 |
1183 |
148.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4341.1 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 4111.0 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 |
0.352 |
|
|
|
2 |
H |
0.154 |
|
|
|
3 |
F |
-0.253 |
|
|
|
4 |
F |
-0.253 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.618 |
1.172 |
0.000 |
1.325 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.943 |
-0.798 |
0.000 |
y |
-0.798 |
-14.387 |
0.000 |
z |
0.000 |
0.000 |
-16.976 |
|
Traceless |
| x | y | z |
x |
0.738 |
-0.798 |
0.000 |
y |
-0.798 |
1.573 |
0.000 |
z |
0.000 |
0.000 |
-2.311 |
|
Polar |
3z2-r2 | -4.622 |
x2-y2 | -0.557 |
xy | -0.798 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.427 |
-0.290 |
0.000 |
y |
-0.290 |
1.780 |
0.000 |
z |
0.000 |
0.000 |
1.950 |
<r2> (average value of r
2) Å
2
<r2> |
35.998 |
(<r2>)1/2 |
6.000 |