Vibrational Frequencies calculated at M06-2X/6-311G**
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' |
3438 |
3438 |
1.50 |
|
|
|
2 |
A' |
1368 |
1368 |
51.47 |
|
|
|
3 |
A' |
1087 |
1087 |
35.23 |
|
|
|
4 |
A' |
545 |
545 |
3.80 |
|
|
|
5 |
A" |
1516 |
1516 |
13.39 |
|
|
|
6 |
A" |
1019 |
1019 |
157.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4486.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4486.3 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.185 |
|
|
|
2 |
H |
0.250 |
|
|
|
3 |
F |
-0.218 |
|
|
|
4 |
F |
-0.218 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.718 |
1.121 |
0.000 |
2.051 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.336 |
-1.809 |
0.000 |
y |
-1.809 |
-15.249 |
0.000 |
z |
0.000 |
0.000 |
-17.176 |
|
Traceless |
| x | y | z |
x |
1.876 |
-1.809 |
0.000 |
y |
-1.809 |
0.507 |
0.000 |
z |
0.000 |
0.000 |
-2.383 |
|
Polar |
3z2-r2 | -4.766 |
x2-y2 | 0.913 |
xy | -1.809 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.236 |
-0.242 |
0.000 |
y |
-0.242 |
1.475 |
0.000 |
z |
0.000 |
0.000 |
2.103 |
<r2> (average value of r
2) Å
2
<r2> |
36.130 |
(<r2>)1/2 |
6.011 |