Vibrational Frequencies calculated at M06-2X/6-311+G(3df,2p)
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' |
3826 |
3826 |
60.41 |
50.00 |
0.21 |
0.35 |
2 |
A' |
1466 |
1466 |
58.93 |
3.12 |
0.51 |
0.68 |
3 |
A' |
1088 |
1088 |
8.62 |
12.22 |
0.26 |
0.41 |
Unscaled Zero Point Vibrational Energy (zpe) 3190.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3190.0 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.113 |
|
|
|
2 |
H |
0.280 |
|
|
|
3 |
F |
-0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.731 |
0.887 |
0.000 |
1.945 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.047 |
-1.687 |
0.000 |
y |
-1.687 |
-10.193 |
0.000 |
z |
0.000 |
0.000 |
-11.328 |
|
Traceless |
| x | y | z |
x |
1.714 |
-1.687 |
0.000 |
y |
-1.687 |
-0.006 |
0.000 |
z |
0.000 |
0.000 |
-1.707 |
|
Polar |
3z2-r2 | -3.415 |
x2-y2 | 1.147 |
xy | -1.687 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.355 |
-0.132 |
0.000 |
y |
-0.132 |
2.041 |
0.000 |
z |
0.000 |
0.000 |
1.155 |
<r2> (average value of r
2) Å
2
<r2> |
16.222 |
(<r2>)1/2 |
4.028 |