Vibrational Frequencies calculated at M06-2X/3-21G*
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 |
1997 |
1891 |
335.49 |
5.06 |
0.33 |
0.50 |
2 |
A1 |
987 |
935 |
31.67 |
6.09 |
0.12 |
0.21 |
3 |
A1 |
559 |
530 |
7.21 |
1.55 |
0.75 |
0.86 |
4 |
B1 |
753 |
713 |
44.53 |
1.02 |
0.75 |
0.86 |
5 |
B2 |
1354 |
1282 |
340.80 |
0.15 |
0.75 |
0.86 |
6 |
B2 |
627 |
594 |
14.13 |
3.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3138.2 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2972.5 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.428 |
|
|
|
2 |
C |
0.966 |
|
|
|
3 |
F |
-0.269 |
|
|
|
4 |
F |
-0.269 |
|
|
|
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 |
-0.857 |
0.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.246 |
0.000 |
0.000 |
y |
0.000 |
-21.337 |
0.000 |
z |
0.000 |
0.000 |
-23.361 |
|
Traceless |
| x | y | z |
x |
4.102 |
0.000 |
0.000 |
y |
0.000 |
-0.533 |
0.000 |
z |
0.000 |
0.000 |
-3.569 |
|
Polar |
3z2-r2 | -7.138 |
x2-y2 | 3.091 |
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 |
0.769 |
0.000 |
0.000 |
y |
0.000 |
1.539 |
0.000 |
z |
0.000 |
0.000 |
2.248 |
<r2> (average value of r
2) Å
2
<r2> |
56.179 |
(<r2>)1/2 |
7.495 |