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 |
A' |
1573 |
1508 |
129.75 |
|
|
|
2 |
A' |
1141 |
1094 |
2.61 |
|
|
|
3 |
A' |
794 |
761 |
57.47 |
|
|
|
4 |
A' |
653 |
626 |
96.97 |
|
|
|
5 |
A' |
331 |
317 |
0.21 |
|
|
|
6 |
A" |
323 |
309 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2407.4 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 2308.0 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.103 |
|
|
|
2 |
O |
-0.078 |
|
|
|
3 |
N |
0.390 |
|
|
|
4 |
O |
-0.210 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.914 |
-0.390 |
0.000 |
0.993 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.558 |
-0.008 |
0.000 |
y |
-0.008 |
-21.830 |
0.000 |
z |
0.000 |
0.000 |
-19.257 |
|
Traceless |
| x | y | z |
x |
-0.014 |
-0.008 |
0.000 |
y |
-0.008 |
-1.922 |
0.000 |
z |
0.000 |
0.000 |
1.936 |
|
Polar |
3z2-r2 | 3.872 |
x2-y2 | 1.272 |
xy | -0.008 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.768 |
0.375 |
0.000 |
y |
0.375 |
2.912 |
0.000 |
z |
0.000 |
0.000 |
0.650 |
<r2> (average value of r
2) Å
2
<r2> |
58.710 |
(<r2>)1/2 |
7.662 |