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' |
1878 |
1784 |
171.21 |
|
|
|
| 2 |
A' |
1078 |
1024 |
11.22 |
|
|
|
| 3 |
A' |
882 |
839 |
47.87 |
|
|
|
| 4 |
A' |
649 |
617 |
151.36 |
|
|
|
| 5 |
A' |
360 |
342 |
0.47 |
|
|
|
| 6 |
A" |
409 |
388 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2627.7 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2497.3 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 |
F |
-0.133 |
|
|
|
| 2 |
O |
-0.030 |
|
|
|
| 3 |
N |
0.361 |
|
|
|
| 4 |
O |
-0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.428 |
0.053 |
0.000 |
0.431 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.615 |
-0.237 |
0.000 |
| y |
-0.237 |
-21.493 |
0.000 |
| z |
0.000 |
0.000 |
-19.402 |
|
| Traceless |
| | x | y | z |
| x |
-0.168 |
-0.237 |
0.000 |
| y |
-0.237 |
-1.485 |
0.000 |
| z |
0.000 |
0.000 |
1.653 |
|
| Polar |
| 3z2-r2 | 3.305 |
| x2-y2 | 0.878 |
| xy | -0.237 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.015 |
0.414 |
0.000 |
| y |
0.414 |
3.045 |
0.000 |
| z |
0.000 |
0.000 |
1.275 |
<r2> (average value of r
2) Å
2
| <r2> |
55.675 |
| (<r2>)1/2 |
7.462 |