Vibrational Frequencies calculated at M06-2X/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1278 |
1221 |
127.61 |
3.42 |
0.53 |
0.69 |
2 |
A1 |
690 |
660 |
4.18 |
1.72 |
0.16 |
0.27 |
3 |
B2 |
1173 |
1121 |
394.32 |
4.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1570.4 cm
-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 1500.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.214 |
|
|
|
2 |
F |
-0.107 |
|
|
|
3 |
F |
-0.107 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.501 |
0.501 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.479 |
0.000 |
0.000 |
y |
0.000 |
-16.054 |
0.000 |
z |
0.000 |
0.000 |
-17.348 |
|
Traceless |
| x | y | z |
x |
2.222 |
0.000 |
0.000 |
y |
0.000 |
-0.140 |
0.000 |
z |
0.000 |
0.000 |
-2.082 |
|
Polar |
3z2-r2 | -4.163 |
x2-y2 | 1.575 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.136 |
0.000 |
0.000 |
y |
0.000 |
2.711 |
0.000 |
z |
0.000 |
0.000 |
2.273 |
<r2> (average value of r
2) Å
2
<r2> |
31.668 |
(<r2>)1/2 |
5.627 |