Vibrational Frequencies calculated at M06-2X/aug-cc-pCVTZ
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' |
3797 |
3797 |
61.30 |
53.62 |
0.19 |
0.31 |
2 |
A' |
1451 |
1451 |
59.52 |
2.95 |
0.42 |
0.59 |
3 |
A' |
1086 |
1086 |
9.38 |
12.46 |
0.24 |
0.39 |
Unscaled Zero Point Vibrational Energy (zpe) 3166.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3166.8 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/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.116 |
|
|
|
2 |
H |
0.320 |
|
|
|
3 |
F |
-0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.722 |
0.902 |
0.000 |
1.944 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.067 |
-1.683 |
0.000 |
y |
-1.683 |
-10.273 |
0.000 |
z |
0.000 |
0.000 |
-11.327 |
|
Traceless |
| x | y | z |
x |
1.733 |
-1.683 |
0.000 |
y |
-1.683 |
-0.076 |
0.000 |
z |
0.000 |
0.000 |
-1.657 |
|
Polar |
3z2-r2 | -3.314 |
x2-y2 | 1.206 |
xy | -1.683 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.471 |
-0.133 |
0.000 |
y |
-0.133 |
2.168 |
0.000 |
z |
0.000 |
0.000 |
1.263 |
<r2> (average value of r
2) Å
2
<r2> |
16.306 |
(<r2>)1/2 |
4.038 |